Best Practices

for

PEM Fuel-Cell Simulation

By:

Ambuj Johri, Automotive Application Engineer

Shaoping Li, Lead Development Engineer
Sandeep Sovani, Lead Consulting Engineer

ANSYS-Fluent Inc.

March 23, 2007

 Best Practices for PEMFC Simulation

Mesh
1. Avoid jumps in cell-size.
2. Avoid very high aspect-ratio cells. High AR cells occur in the membrane,
however these cannot be done away with completely as it would increase the cell-
count tremendously. In general, a mesh with maximum AR below 1000 does not
pose convergence problems.
3. DO NOT create a non-conformal grid-interface at the interface of membrane and
catalyst layer. This interface serves as a physical boundary and has a special
treatment internally, and the model blows-up if a non-conformal interface is
placed right at this physical boundary. Suggested locations for a non-conformal
interface (if required) are:
a. membrane mid-plane (split the membrane into two halves)
b. diffusion layer mid-plane (split diffusion layer into two halves)

Guidelines for Convergence

1. Under-relaxation Factors (URF’s)
Reduce the following under-relaxation factors:
a. Pressure – 0.5 ~ 0.7
b. Momentum – 0.3
c. Protonic potential (uds-1) – 0.95 ~ 0.99
d. Water content (uds-3) – 0.95
Two more under-relaxation factors in PEM Model panel (under Controls):
e. Saturation source – 0.03 ~ 0.1
f. Water content – 0.03 ~ 0.06

2. Gradient Option
If using non-conformal interface, select “Green-Gauss Node Based” in
Define Models Solver... panel.

3. AMG Solver Options

In Solve Controls Multigrid... panel
a. Choose F-Cycle as Cycle Type for all variables. Sometimes W-cycle is
needed for temperature and species equations, especially when the aspect
ratio is extremely large.
b. In case of convergence problems, choose BCGSTAB as the Stabilization
Method for the species and the two potential equations (Electric potential
and Protonic potential). For the species and the user-defined scalar
equations, it may be necessary to reduce Termination (criterion) to 1e-03.
Further, for stack simulations the Termination (criterion) for the two
potential equations may be reduced to 1e-07.

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 Best Practices for PEMFC Simulation

4. Limits (optional)
In Solve Controls Limits... panel, set physically realistic limits for pressure and
temperature.

5. When computing a series of cases, start from a low current density and gradually
ramp it up. Any of the following two approaches can be used, the idea is to start
with a low current (i.e., high voltage):
a. For potentiostatic boundary conditions (fixed voltage), start with a high
voltage and gradually decrease it. For example, if open-circuit voltage is
1.1 V, start with cell-voltage = 0.85 V and drop the voltage by 0.05~0.1 V
between each converged solution.
b. For galvanostatic boundary conditions (fixed current density), start with a
low current density and gradually increase it. For example, if you start
with I = 0.2 A/cm2, you can raise it in increments of 0.2 A/cm2.

6. It may be useful to turn off Joule Heating, Reaction Heating, and Membrane
Water Transport in the PEM Model panel (under Model) for the first few
(approx. 5-10) iterations after initialization. This is to allow the potential and
species fields to develop from their initial values to more physical values.

7. If gauge pressure is specified at the outlets of gas channels, it may be useful to run
the first few (approx. 20-25) iterations after initialization with zero gauge pressure
at the outlets of gas channels. This allows the flow field to develop to some
degree.

8. If still not converging, turn off “Electrochemistry” under Controls in PEM

Model panel. This is to check if the hydrodynamic computation itself converges.
If it does not, there is a good chance that something is wrong with the mesh
and/or boundary conditions setup.

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 Best Practices for PEMFC Simulation

Guidelines for Inlet/Exit Conditions

1. O2 and H2 Stoichiometric Ratios
When setting the mass flow rate at the inlets of cathode and anode gas channels,
watch for the stoichiometric ratios of O2 and H2. These are defined as the ratio of
supply flux (in kg/s) to the required flux (in kg/s) at a target current density Iref.

in
mH 2
ξH 2 = r
(1)
mH 2
r
where, m H 2 is the consumption rate of hydrogen due to electrochemistry at the
target current density, and is computed as

M H2
r
mH 2 = I ref ⋅ Amem (2)
2F
in
where, Amem is membrane area; F is Faraday constant; and m H 2 is mass flux at
anode inlet which can be calculated from the mass flow rate and H2 mass fraction
at the inlet,

in in
m H 2 = m in anode ⋅ y H 2 (3)

Similarly, for O2 we have

in
m in cathode ⋅ y O 2
ξ O2 = (4)
M O2
I ref ⋅ Amem
4F

In theory, the amount of current generated should be limited by the amount of H2

or O2 supplied at the inlets. Tests have confirmed that Fluent PEMFC Module
observes this limit. However, convergence may become a problem if any of these
ratios approaches 1.0. In practice, fuel-cells are typically run with ξ H 2 ≥ 1.5 and
ξ O 2 ≥ 2.0 at a reference current density of 1.0 A/cm2.

2. Relative Humidity (RH) at Inlet

RH is defined as

x h 2o P
RH = (5)
Psat (T )
where x h 2o is the mole fraction of water vapor at the inlet; Psat is the water vapor
saturation pressure which is a function of temperature only; and P is absolute inlet
pressure.

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 Best Practices for PEMFC Simulation

Note that FLUENT can automatically compute the conversion from mass fraction
to mole fraction and display the value, there is no need to compute it manually.

To evaluate the effect of RH on cell performance, remember to keep the

stoichiometric ratios constant while changing the RH values. For example, if in
the baseline case, at anode inlet: ( y H 2 , y H 2O ) = (1.0, 0.0), and mass flow rate is
1.0×10-6 kg/s; a change to ( y H 2 , y H 2O ) = (0.5, 0.5) to observe the effect of RH
requires that the mass flow rate be raised to 2.0×10-6 kg/s.

Similarly, to observe the effect of temperature alone, the RH values at both anode
and cathode must be kept the same as in the baseline case.

Relationship between mole fraction (xi) and mass fraction (yi)

M
xi = yi (6)
Mi
where Mi is the molecular weight of ith species; and M is the average molecular
weight computed as

1
M = xi M i = (7)
yi / M i

3. How to run different operating pressures in anode and cathode channels?

In FLUENT, only a single operating pressure can be specified. However, two
different system pressures can be run in the anode and cathode channels. To do
this, specify one operating pressure and adjust the pressure value at the pressure
outlet boundaries accordingly. For example, if desired pressure in the anode and
cathode channels is 1.0 atm and 2.0 atm respectively, operating pressure can be
chosen to be 1.0 atm, with the pressure value at the anode and cathode outlets set
as 0.0 and 1.0 atm respectively.

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