2528df0f75
These changes make it unnecessary to copy header files around during the build process, which tends to confuse IDEs and debuggers. The headers which comprise Cantera's external C++ interface are now in the 'include' directory. All of the samples and demos are now in the 'samples' subdirectory.
297 lines
9.5 KiB
Python
297 lines
9.5 KiB
Python
# SOFC
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#
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# This script implements a simple model of a solid oxide fuel
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# cell. Unlike most SOFC models, however, it does not use
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# semi-empirical Butler-Volmer kinetics for the charge transfer
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# reactions, but uses elementary, reversible reactions obeying
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# mass-action kinetics for all reactions, including charge
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# transfer. As this script will demonstrate, this approach allows
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# computing the OCV (it does not need to be separately specified), as
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# well as polarization curves.
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#
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# NOTE: The parameters here, and in the input file sofc.cti, are not
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# to be relied upon for a real SOFC simulation! They are meant to
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# illustrate only how to do such a calculation in Cantera. While some
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# of the parameters may be close to real values, others are simply set
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# arbitratily to give reasonable-looking results.
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# It is recommended that you read input file sofc.cti before reading
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# or running this script!
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#---------------------------------------------------------------------
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from Cantera import *
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import math
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#--------------------------------------------------
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#
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# parameters
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#
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#--------------------------------------------------
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tc = 800.0 # T in C
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temp = tc + 273.15
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pres = OneAtm
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# gas compositions. Change as desired.
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anode_gas_X = 'H2:0.97, H2O:0.03'
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cathode_gas_X = 'O2:1.0, H2O:0.001'
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# time to integrate coverage eqs. to steady state in
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# 'advanceCoverages'. This should be more than enough time.
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tss = 50.0
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# electrolyte conductivity
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sigma = 2.0 # Siemens / m
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# electrolyte thickness
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ethick = 5.0e-5 # m
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# TPB length per unit area
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TPB_length_per_area = 1.0e7 # per meter
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#----------------------------------------------------
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#
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# utility functions
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#
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#----------------------------------------------------
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def showCoverages(s):
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"""Print the coverages for surface s."""
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print '\n '+s.name() + '\n'
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cov = s.coverages()
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names = s.speciesNames()
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nsp = len(names)
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for n in range(nsp):
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print '%16s %13.4g ' % (names[n], cov[n])
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def equil_OCV(gas1, gas2):
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return -GasConstant*gas1.temperature()*math.log(gas1.moleFraction('O2')/
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gas2.moleFraction('O2'))/(4.0*Faraday)
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def NewtonSolver(f, xstart, C = 0.0):
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"""Solve f(x) = C by Newton iteration.
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- xstart starting point for Newton iteration
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- C constant
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"""
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f0 = f(xstart) - C
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x0 = xstart
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dx = 1.0e-6
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xlast = 999.0
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n = 0
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while n < 200:
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ff = f(x0 + dx) - C
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dfdx = (ff - f0)/dx
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step = - f0/dfdx
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# avoid taking steps too large
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if abs(step) > 0.1:
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step = 0.1*step/abs(step)
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x0 += step
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emax = 0.00001 # 0.01 mV tolerance
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if abs(f0) < emax and n > 8:
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return x0
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xlast = x0
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f0 = f(x0) - C
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n += 1
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raise 'no root!'
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#####################################################################
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#
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# Anode-side phases
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#
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#####################################################################
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# import the anode-side bulk phases
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gas_a, anode_bulk, oxide_a = importPhases('sofc.cti',
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['gas', 'metal', 'oxide_bulk',])
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# import the surfaces on the anode side
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anode_surf = importInterface('sofc.cti','metal_surface',[gas_a])
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oxide_surf_a = importInterface('sofc.cti','oxide_surface',[gas_a, oxide_a])
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# import the anode-side triple phase boundary
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tpb_a = importEdge('sofc.cti', 'tpb', [anode_bulk, anode_surf, oxide_surf_a])
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anode_surf.setName('anode surface')
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oxide_surf_a.setName('anode-side oxide surface')
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# this function is defined to use with NewtonSolver to invert the
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# current-voltage function. NewtonSolver requires a function of one
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# variable, so the other objects are accessed through the global
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# namespace.
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def anode_curr(E):
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"""Current from the anode as a function of anode
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potential relative to electrolyte"""
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# the anode-side electrolyte potential is kept at zero.
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# Therefore, the anode potential is just equal to E.
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anode_bulk.setElectricPotential(E)
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# get the species net production rates due to the anode-side TPB
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# reaction mechanism. The production rate array has the values for
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# the neighbor species in the order listed in the .cti file,
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# followed by the tpb phase. Since the first neighbor phase is the
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# bulk metal, species 0 is the electron.
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w = tpb_a.netProductionRates()
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# the sign convention is that the current is positive when
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# electrons are being delivered to the anode - i.e. it is positive
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# for fuel cell operation.
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return Faraday * w[0] * TPB_length_per_area
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#####################################################################
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#
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# Cathode-side phases
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#
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#####################################################################
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# Here for simplicity we are using the same phase and interface models
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# for the cathode as we used for the anode. In a more realistic
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# simulation, separate models would be used for the cathode, with a
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# different reaction mechanism.
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# import the cathode-side bulk phases
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gas_c, cathode_bulk, oxide_c = importPhases('sofc.cti',
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['gas',
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'metal',
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'oxide_bulk',])
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# import the surfaces on the cathode side
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cathode_surf = importInterface('sofc.cti','metal_surface',[gas_c])
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oxide_surf_c = importInterface('sofc.cti','oxide_surface',[gas_c, oxide_c])
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# import the cathode-side triple phase boundary
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tpb_c = importEdge('sofc.cti', 'tpb', [cathode_bulk,
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cathode_surf, oxide_surf_c])
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cathode_surf.setName('cathode surface')
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oxide_surf_c.setName('cathode-side oxide surface')
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def cathode_curr(E):
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"""Current to the cathode as a function of cathode
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potential relative to electrolyte"""
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# due to ohmic losses, the cathode-side electrolyte potential is
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# non-zero. Therefore, we need to add this potential to E to get
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# the cathode potential.
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ee = E + oxide_c.electricPotential()
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cathode_bulk.setElectricPotential(ee)
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# get the species net production rates due to the cathode-side TPB
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# reaction mechanism. The production rate array has the values for
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# the neighbor species in the order listed in the .cti file,
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# followed by the tpb phase. Since the first neighbor phase is the
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# bulk metal, species 0 is the electron.
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w = tpb_c.netProductionRates()
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# the sign convention is that the current is positive when electrons
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# are being drawn from the cathode (i.e, negative production rate).
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return -Faraday * w[0] * TPB_length_per_area
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# initialization
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# set the gas compositions, and temperatures of all phases
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gas_a.set(T = temp, P = pres, X = anode_gas_X)
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gas_a.equilibrate('TP') # needed to use equil_OCV
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gas_c.set(T = temp, P = pres, X = cathode_gas_X)
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gas_c.equilibrate('TP') # needed to use equil_OCV
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phases = [anode_bulk, anode_surf, oxide_surf_a, oxide_a, cathode_bulk,
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cathode_surf, oxide_surf_c, oxide_c, tpb_a, tpb_c]
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for p in phases:
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p.setTemperature(temp)
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# now bring the surface coverages into steady state with these gas
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# compositions. Note that the coverages are held fixed at these values
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# - we do NOT consider the change in coverages due to TPB
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# reactions. For that, a more complex model is required. But as long
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# as the thermal chemistry is fast relative to charge transfer, this
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# should be an OK approximation.
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for s in [anode_surf, oxide_surf_a, cathode_surf, oxide_surf_c]:
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s.advanceCoverages(tss)
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showCoverages(s)
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# find open circuit potentials by solving for the E values that give
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# zero current.
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Ea0 = NewtonSolver(anode_curr, xstart = -0.51)
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Ec0 = NewtonSolver(cathode_curr, xstart = 0.51)
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print '\nocv from zero current is: ',Ec0 - Ea0
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print 'OCV from thermo equil is: ',equil_OCV(gas_a, gas_c)
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print 'Ea0 = ', Ea0
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print 'Ec0 = ', Ec0
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print
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# do polarization curve for anode overpotentials from -250 mV
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# (cathodic) to +250 mV (anodic)
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Ea_min = Ea0 - 0.25
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Ea_max = Ea0 + 0.25
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file = open('sofc.csv','w')
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writeCSV(file,['i (mA/cm2)','eta_a','eta_c','eta_ohmic', 'Eload'])
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# vary the anode overpotential, from cathodic to anodic polarization
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for n in range(100):
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Ea = Ea_min + 0.005*n
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# set the electrode potential. Note that the anode-side electrolyte
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# is held fixed at 0 V.
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anode_bulk.setElectricPotential(Ea)
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# compute the anode current
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curr = anode_curr(Ea)
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# set potential of the oxide on the cathode side to reflect
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# the ohmic drop through the electrolyte
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delta_V = curr * ethick / sigma
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# if the current is positive, negatively-charged ions are flowing
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# from the cathode to the anode. Therefore, the cathode side must be
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# more negative than the anode side.
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phi_oxide_c = -delta_V
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# note that both the bulk and the surface potentials must be set
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oxide_c.setElectricPotential(phi_oxide_c)
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oxide_surf_c.setElectricPotential(phi_oxide_c)
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# Find the value of the cathode potential relative to the
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# cathode-side electrolyte that yields the same current density
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# as the anode current density
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Ec = NewtonSolver(cathode_curr, xstart = Ec0 + 0.1, C = curr)
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cathode_bulk.setElectricPotential(phi_oxide_c + Ec);
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# write the current density, anode and cathode overpotentials,
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# ohmic overpotential, and load potential
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writeCSV(file,[0.1*curr, Ea - Ea0, Ec - Ec0, delta_V,
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cathode_bulk.electricPotential()
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- anode_bulk.electricPotential()])
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print 'polarization curve data written to file sofc.csv'
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file.close()
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