AN OPEN-SOURCE TOOLBOX FOR MULTIPHASE FLOW

SIMULATION IN PEM FUEL CELLS

Jean-Paul Kone 1

1. INTRODUCTION
An open-source code toolbox for the numerical simulation of multiphase flow in a PEM fuel
cell has been developed using OpenFOAM. The toolbox includes a main program, relevant
library classes, and a constructed simulation case for a co-flow galvanostatic simulation. The
mathematical model accounts for liquid water formation, transport, and their effects in the
fuel cell.

2. SOURCE CODE
2.1 LIBRARY SOURCE CODE
The libraries of the pemfcModels-4.0 toolbox are in the lib/ directory. Table 1 contains a
complete list of the libraries (the names are reasonably descriptive).

Table 1 Libraries of the pemfcModels-4.0 toolbox

Library name Description

diffusivityModels Diffusivity models used for laminar incompressible flow

with multi-component mixtures and/or porous media

myContinuityErrs Calculates and prints the continuity errors

MyMeshWave Wave propagation of information through the grid

myPatchToPatchInterpolation Interpolation class dealing with transfer of data between

two primitivePatches

myPorosityModel Porosity models with input/output functionality

pemfcSpecie A set of electrochemical properties for a PEM fuel cell

species

phaseModel Incompressible phase model for the

pemfcMultiphaseNonIsothermalSolver

polyToddYoung Todd-Young polynomials for gases thermodynamics

properties calculation

regionProperties Holds region information for coupled region simulations

smearPatchToMesh Smears data from patch to mesh, giving each cell the value
of the nearest patch face

1
International Doctoral Innovation Centre IDIC, University of Nottingham, Ningbo 315100, China.

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2.2 SOLVER SOURCE CODE
The program starts in the main function, coded in file
pemfcMultiphaseNonIsothermalSolver.c, through the model execution. The
multiphase flow model then begins by including the required OpenFOAM source code files to
check the case path, and to read the system/controlDict file and instantiate the Time
object runTime. This is followed by the creation of meshes, the reading of properties, and
the creation of fields for the global cell mesh and the region meshes. Table 2 contains the list
of the different components of the solver code, along with a brief description of each
component.

Table 2 Description of solver source code

Folder/file name Description

pemfcMultiphaseNon- Solver that can simulate the multiphase non-isothermal operation

IsothermalSolver.C of PEM fuel cell

constants Holds the physical constant values (e.g. universal gas constant,
Faraday’s constant, etc.)

createFields Creates field variables (e.g. temperature, velocity, pressure, etc.) for
the entire cell, and for the individual cell components. Fields related
to liquid water transport are added (e.g. liquid water saturation
field, etc.)

createMesh Creates mesh for the entire cell, and for the individual cell
components.

createSpecies Creates the individual gas species in the fuel (e.g. hydrogen and
water vapour) on the anode side, and in air (e.g. oxygen, nitrogen
and water vapour) on the cathode side. Calculates the mole fraction
fields from the mass fractions fields of the gas species

diffusivity Creates the gas diffusivity models of both fuel and air and calculates
the diffusivity values for the individual gas species. Liquid water
diffusivity is added
electrochemistry Calculates electrochemistry (e.g. cell current density, cell voltage,
Nernst potential, overpotentials, electrochemical heating, etc.). The
heat source due to phase change is added
energyTransport Solves the energy equation for the global mesh. The effects of liquid
water are considered
liquidWaterTransport Solves liquid water saturation on both the anode and the cathode
sides. All required fields such as capillary pressure, phase change
rate, etc. are also calculated

mapping Map regional fields to global mesh to solve the energy equation.
Map global temperature to fluid region meshes to calculate local
fluid density
momentumTransport Solves pressure and momentum using the PISO iteration for both
fuel and air. Following the solution, the Reynolds numbers are
calculated (this is informative only). The mass source due to phase
change (phase change rate) is added to the mass conservation
equation

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 Table 2 (Continued)

Folder/file name Description

multiSpeciesTransport Solves the species transport equation for each specie other than the
background (inert) specie. The mass fraction of the inert specie is
computed by subtracting the sum of the mass fractions of all the
other species from unity
patch Sets global variables for the IDs of many patches that are frequently
referenced. Creates patch to patch interpolation for interpolating
mole fraction fields of fuel on the air since electrochemistry is
assumed to occur on air/electrolyte interface
physicalProperties Computes physical properties such as thermal conductivity,
dynamic viscosity and density for both fuel and air
readParameters Reads the activation parameters

readProperties Reads properties of the entire cell and individual cell components,
as well as properties of the reactants gases and the reaction. Liquid
water thermodynamic properties are added
tools Holds various tools for function integration, Ridder's method of root
finding, etc.

2.3 COMPILING THE SOURCE CODE

Assuming OpenFOAM version 4.0 is installed, with the environmental variables set. To
compile the library and application source code, go to:

pemfcModels-4.0/multiPhaseNonIsothermal

directories and run the (Allwmake) script. To do this, type (./Allwmake) at the command
terminal. This should generate the shared object library libMultiphasePEMFC.so in the
$FOAM_USER_LIBBIN directory and application executable

pemfcMultiphaseNonIsothermalSolver in the $FOAM_USER_APPBIN directory.

A lnInclude/ directory, containing links to all the lib class files, will appear in the lib/
directory.

3. MODEL RUN
3.1 RUNNING A SIMULATION
Assuming OpenFOAM version 4.0 is installed, with the environmental variables set and the

pemfcMultiphaseNonIsothermalSolver application already compiled, the

command (make run) will run the constructed simulation case from the terminal.

The command

(pemfcMultiphaseNonIsothermalSolver | tee log.run)

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will redirect the output that is normally directed to Standard Out, to a file when the model is
run by typing the executable name.

After the model has run to completion, VTK files for visualization, e.g. with ParaView, can be
created using the Makefile file by typing (make view) at the command line to generate
VTK files for the last output step and (make viewAll) to get VTK files for all output
directories. Otherwise, the (paraFoam) utility supplied with OpenFOAM can be invoked
directly for visualization of results with ParaView.

3.2 SIMULATION INPUTS

Runtime inputs to the model are supplied in dictionaries in the case directory. Table 3 and 4
contain the fields variables and the parameters that must be specified. The specifications
supplied for the constructed case study can be viewed in the case files.

The fvSchemes used are listed in Table 5, along with an indication of the regions in which
they are applicable. The solvers and other algorithmic controls and tolerances are supplied
by the fvSolution dictionary files in the system directories as given in Table 6. The table
shows three sub-dictionaries in the fvSolution files: solvers, PISO, and
relaxationFactors. In the solvers sub-dictionary, the settings for the linear solvers
chosen to solve the discretized finite volume equations for the various fields are specified.
The relaxationFactors sub-dictionary contains under-relaxation factors to improve
stability. The PISO sub-dictionary controls the PISO algorithm for the simultaneous solution
of pressure and momentum. Table 6 also shows in which regions the settings are applied.
Note that the fvSolution file must exist in the system directory even though it may not
need any sub-dictionaries.

Table 3 Simulation input parameters and properties

file constant/cellProperties
Parameter/property Comments
voltage initial value of voltage
Ibar0 prescribed mean current density
fuelCellType fuel cell type
Rhat voltage correction coefficient
Tinit initial temperature of fuel and air
kappaCl electronic conductivity of catalyst layer
kappaGdl electronic conductivity of gas diffusion
layer
kappaBp electronic conductivity of bipolar plate
rContact contact resistance between gas diffusion
layer and bipolar plate
tCl thickness of catalyst layer
tGdl thickness of gas diffusion layer
tBp thickness of bipolar plate
epsilonGdl porosity of gas diffusion layer
epsilonCl porosity of catalyst layer
etaConConstant concentration overpotential constant
condensationRateConstant condensation rate constant

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phaseChangeEnthalpySourceCoefficient phase change enthalpy source coefficient
surfaceTension surface tension
contactAngle contact angle
absolutePermeability absolute permeability

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 Table 3 (Continued)
file constant/cellProperties
Parameter/property Comments
anodeFluidInletPatch anodeFluid mesh patch name for the inlet
patch
anodeFluidOutletPatch anodeFluid mesh patch name for the
outlet patch
anodePatch anodeFluid mesh patch name for the
anodeFluid /electrolyte interface
anodeFluidAbpPatch anodeFluid mesh patch name for the
anodeFluid /anode bipolar plate interface
file constant/anodeFluid/anodeFluidProperties
Parameter/property Comments
fuel fuel properties sub-dictionary
rho initial density of fuel mixture
mu dynamic viscosity of fuel mixture
Cp initial isobaric heat capacity of fuel mixture
k thermal conductivity of fuel mixture
anodeLiquidWater anodeLiquidWater properties sub-
dictionary
rho density of liquid water
mu dynamic viscosity of liquid water
Cp heat capacity of liquid water
k thermal conductivity of liquid water
dHyd hydraulic diameter for Reynolds number
calculation
file constant/anodeFluid/anodeFluidProperties
Parameter/property Comments
diffusivity fuel diffusivity model sub-dictionary
file constant/anodeFluid/pemfcSpeciesProperties
Parameter/property Comments
speciesList list of gas species in the fuel mixture
H2 properties of hydrogen
H2O properties of water vapour
CpCoeffs heat capacity coefficients sub-dictionary
muCoeffs dynamic viscosity coefficients sub-
dictionary
kCoeffs thermal conductivity coefficients sub-
dictionary

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 Table 3 (Continued)
file constant/anodeFluid/porosityProperties
Parameter/property Comments
agdl anode gas diffusion layer sub-dictionary
acl anode catalyst layer sub-dictionary
porosity porosity value
Cp heat capacity
k thermal conductivity
myDarcyForchheimerCoeffs Darcy-Forchheimer sub-dictionary
diffusivity diffusivity model sub-dictionary
file constant/cathodeFluid/cathodeFluidProperties
same as for anodeFluidProperties, but for cathodeFluidProperties
file constant/cathodeFluid/pemfcSpeciesProperties
same as for fuel species, but for air species
file constant/cathodeFluid/porosityProperties
same as for anodeFluid porous zones, but for cathodeFluid porous zones
file constant/cbp/cbpProperties
same as for abpProperties, but for cbpProperties
file constant/electrolyte/activationParameters
Parameter/property Comments
i0Reference reference exchange current density
ECathode activation energy
alphaCathode transfer coefficient
file constant/electrolyte/electrolyteProperties
Parameter/property Comments
rho density of electrolyte
Cp heat capacity of electrolyte
k thermal conductivity of electrolyte
sigma initial ionic conductivity of electrolyte

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 Table 4 Simulation input initial fields
File Field variable Comments
0/k cell thermal May be changed to suit operating
conductivity conditions
0/T cell Inlet values = 1e-15 prevents outward
temperature diffusion at inlets
0/anodeFluid/ diffusivity of Inlet value = 1e-15 prevents outward
DiffanodeLiquidWater liquid water in diffusion at inlet
the anode
0/anodeFluid/diffH2fuel diffusivity of Inlet value = 1e-15 prevents outward
hydrogen in diffusion at inlet
fuel mixture Not required if outward diffusion at
inlet is not an issue. Never required for
background specie
0/anodeFluid/p fuel pressure internalField and outlet boundaries at
atmospheric pressure; other patches
zeroGradient or equivalent
0/anodeFluid/rho fuel density Optional
0/anodeFluid/T fuel Optional
temperature
0/anodeFluid/U fuel velocity internalField 0 (or initialized to inlet
value); inlet specified; outlet
zeroGradient; cathodePatch type must
allow code to set value (e.g.
fixedValue)
0/anodeFluid/YSpfuel mass fraction internalField initialized to inlet value
of specie Sp cathodePatch must be type
fixedGradient. Require one such file for
each air species, e.g., YH2fuel,
YH2Ofuel
0/cathodeFluid/ diffusivity of Inlet value = 1e-15 prevents outward
DiffcathodeLiquidWater liquid water in diffusion at inlet
the cathode
0/cathodeFluid/diffO2air diffusivity of same as for 0/anodeFluid/diffH2fuel
oxygen in air
mixture
0/cathodeFluid/p air pressure same as for 0/anodeFluid/p
0/cathodeFluid/rho air density same as for 0/anodeFluid/rho
0/cathodeFluid/T air same as for 0/anodeFluid/T
temperature
0/cathodeFluid/U air velocity same as for 0/anodeFluid/U
0/cathodeFluid/YSpair mass fraction same as for 0/anodeFluid/YSpfuel e.g.,
of specie Sp YO2air, YN2air, YH2Oair

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 Table 5 Simulation input fvScheme settings
Operator Scheme Region(s)
ddtSchemes
default steadyState; all
gradSchemes
default Gauss linear; all
grad(p) Gauss linear; air, fuel
divSchemes
default none; all
div(rhoCpPhi,T) Gauss upwind; cell
div(phiair,U) Gauss GammaV 0.2; air
div(phiair,y) Gauss upwind; air
div(phiair,S) Gauss upwind; air
div(phifuel,U) Gauss GammaV 0.2; fuel
div(phifuel,y) Gauss upwind; fuel
div(phifuel,S) Gauss upwind; fuel
laplacianSchemes
default none; all
laplacian(k,T) Gauss harmonic corrected; cell
laplacian(mu,U) Gauss harmonic corrected; air, fuel
laplacian((rho|A(U)), p) Gauss linear corrected; air, fuel
laplacian(gamma,y) Gauss harmonic corrected; air, fuel
laplacian(diff,y) Gauss harmonic corrected; air, fuel
laplacian(diff,S) Gauss linear corrected; air, fuel
interpolationSchemes
default linear; all
interpolate(T) harmonic; cell, air, fuel
interpolate(k) harmonic; cell, air, fuel
interpolate(rho) harmonic; air, fuel
snGradSchemes
default corrected; all
fluxRequired
default no; all
T cell
p air, fuel

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 Table 6 Simulation input fvSolution settings
Solver dictionary
Field Solver Parameters Region(s)
T PBiCG preconditioner DILU; cell
tolerance 1e-18;
relTol 0.0;
minIter 1;
maxIter 5000;
p PCG preconditioner DIC; air, fuel
tolerance 1e-9;
relTol 0.0;
minIter 1;
maxIter 700;
U PBiCG preconditioner DILU; air, fuel
tolerance 1e-9;
relTol 0.0;
minIter 1;
maxIter 700;
S PBiCG preconditioner DILU;
tolerance 1e-9;
relTol 0.0;
minIter 1;
maxIter 1000;
Yi PBiCG preconditioner DILU;
tolerance 1e-9;
relTol 0.0;
minIter 1;
maxIter 1000;
PISO dictionary
Parameter Value Region(s)
nIteration 0; air, fuel
nCorrectors 2;
nNonOrthogonalCorrectors 0;
pRefCell 0;
pRefValue 0;
relaxationFactors dictionary
Field Value Region(s)
p 0.3; air, fuel
U 0.7;
S 0.5
yi 0.5

3.3 SIMULATION OUTPUTS

Not only the model writes selected fields to time directories in the case directory, but it also
writes to Standard Out as it proceeds. The model produces time directories in the case
directory, in accordance with the settings in the control dictionary
(system/controlDict). For a steady-state model like
pemfcMultiphaseNonIsothermalSolver, these directory time name (e.g. 60/,
120/, etc.) represent the iteration count rather than time. Field IOobjects created with
the AUTO_WRITE attribute as given in Table 7, will be written to these time directories.

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 Table 7 Simulation outputs at time > 0
<case>/ /abp/ /anodeFluid/ /cathodeFluid/ /cbp/ /electrolyte/ field variable
anodePhaseChange- cathodePhaseChange- phase change enthalpy source
EnthalpySource EnthalpySource
anodePhaseChangeRate cathodePhaseChangeRate phase change rate
cpfuel cpair heat capacity
DiffanodeLiquidWater DiffcathodeLiquidWater liquid water diffusivity
diffSpfuel diffSpair diffusivity of species Sp
g(S) g(S) saturation function
*k kfuel kair thermal conductivity
p p pressure
pcanodeLiquidWater pccathodeLiquidWater capillary pressure
phifuel phiair velocity flux
rho rho density
S S liquid water saturation
*T T T T T T temperature
*U *U
velocity
XSpfuel XSpair mole fraction of species Sp
*YSpfuel *YSpair
mass fraction of species Sp
Tsource energy source
electrochemicalH electrochemical heating
etaActC activation overpotential
etaConC concentration overpotential
etaOhmic ohmic overpotential
I current density
i0C exchange current density
iLC limiting current density
NernstPot Nernst potential
sigmaMem ionic conductivity
V voltage
*are MUST_READ and thus required at time 0

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