INTRODUCTION TO

Batteries & Fuel Cells Module

Introduction to the Batteries & Fuel Cells Module

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Contents
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
Battery Modeling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
The Battery Modeling Physics Interfaces . . . . . . . . . . . . . . . . . . . . . 12

Fuel Cell Modeling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14

The Fuel Cell Modeling Physics Interfaces . . . . . . . . . . . . . . . . . . . . 16

Physics Interface Guide by Space Dimension and Study Type. 18

Tutorial of a Lithium-Ion Battery . . . . . . . . . . . . . . . . . . . . . . . . . 21
Model Definition . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22

Tutorial of a Fuel Cell Cathode . . . . . . . . . . . . . . . . . . . . . . . . . . 35

Model Definition . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36

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4|

Introduction
The Batteries & Fuel Cells Module models and simulates the fundamental
processes in the electrodes and electrolytes of batteries and fuel cells. These
simulations may involve the transport of charged and neutral species, current
conduction, fluid flow, heat transfer, and electrochemical reactions in porous
electrodes.
You can use this module to investigate the performance of batteries and fuel cells
at different operating conditions for different electrode configurations, separators,
current collectors and feeders, materials, and chemistry. The description of the
involved processes and phenomena is rather detailed and you can therefore apply
different hypotheses to gain an understanding of the investigated systems. You can
study the influence of different electrocatalysts, pore distribution, electrolyte
composition, and other fundamental parameters directly in the physics interface.
You can also couple the electrochemistry to other physics such as heat transfer,
fluid flow, structural mechanics and chemical species transport in order to study
phenomena like aging, thermal effects and stress-strain relationships.

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The figure below shows the Batteries & Fuel Cells Module interfaces and other
physics interfaces in COMSOL Multiphysics that are modified by the module, for
example the Heat Transfer branch interfaces.

Figure 1: The 3D physics interfaces for the Batteries & Fuel Cells Module as shown in the Model Wizard.

The Electrochemistry ( ) interfaces are based on the conservation of current,

charge, chemical species, and energy.
The Battery with Binary Electrolyte ( ), the Lead-Acid Battery ( ), and the
Lithium-Ion Battery ( ) interfaces form the basis for battery modeling.
In addition, the Primary Current Distribution ( ), Secondary Current
Distribution ( ), and Tertiary Current Distribution, Nernst-Planck ( )
interfaces are general physics interfaces to model any electrochemical cell.
The Chemical Species Transport ( ), the Fluid Flow ( ) and the Heat
Transfer ( ) interfaces are also extended with functionality for battery modeling,
as discussed in Battery Modeling.

6|

The Primary, Secondary, and Tertiary Current Distribution interfaces, in

combination with the physics interfaces for Chemical Species Transport, Fluid
Flow, and Heat Transfer, form the basis for fuel cell modeling, as discussed in Fuel
Cell Modeling.

|7

Battery Modeling
The Batteries & Fuel Cells Module has a number of physics interfaces to model
battery unit cells that consist of:
a) Current collectors and current feeders
b) Porous or solid metal electrodes
c) The electrolyte that separates the anode and cathode
The module treats both rechargeable batteries (secondary cells) and
non-rechargeable batteries (primary cells).
The Batteries & Fuel Cells Module can be used to study the charge and discharge
processes in a rechargeable battery as described below.
Current in negative electrode
Current in the electrolyte
Current in positive electrode
Anodic charge transfer reaction
Cathodic charge transfer
reaction

iloc

Negative electrode Positive electrode

iloc, a

Ecell
E

iloc, c
negative electrode
Anode

positive electrode

Cathode

Figure 2: Direction of the current and charge transfer current during discharge in a battery with porous
electrodes.

During discharge, chemical energy is transferred to electrical energy in the charge

transfer reactions at the anode and cathode. The conversion of chemical to
electrical energy during discharge may involve electrochemical reactions, transport
of electric current, transport of ions and neutral species in the electrolyte, mass
transport in the electrode particles, fluid flow, and the release of heat in irreversible
losses, such as ohmic losses and losses due to activation energies.

8|

Figure 2 shows a schematic picture of the discharge process. The current enters
the cell from the current feeder at the negative electrode. The charge transfer
reaction occurs at the interface between the electrode material and electrolyte
contained in the porous electrode, also called the pore electrolyte. Here, an
oxidation of the electrode material may take place through an anodic charge
transfer reaction, denoted iloc, a in Figure 2. The shapes of the two curves in the
graph are described by the electrode kinetics for the specific materials. The
reaction may also involve the transport of chemical species from the pore
electrolyte and also from the electrode particles.
From the pore electrolyte, the current is conducted by the transport of ions
through the electrolyte that separates the positive and negative electrode (via
separator or reservoir) to the pore electrolyte in the positive electrode.
At the interface between the pore electrolyte and the surface of the particles in the
porous electrode, the charge transfer reaction transfers the electrolyte current to
current conducted by electrons in the positive electrode. At this interface, a
reduction of the electrode material takes place through a cathodic charge transfer
reaction, denoted iloc, c in Figure 3. Also here, the charge transfer reaction may
involve the transport of chemical species in the electrolyte and in the electrode
particles.
iloc

Negative electrode

Positive electrode

iloc, a
Ecell
E
iloc, c

Eocv
Anode

Cathode

Figure 3: Electrode polarization during discharge. The figure is same as inset of Figure 1.

The current leaves the cell through the current collector. The conduction of
current and the electrochemical charge transfer reactions also release heat due to
ohmic losses, activation losses, and other irreversible processes.
The graph in Figure 3 plots the charge transfer current density, iloc, as a function
of the electrode potential, E. These curves describe the polarization of the
electrodes during discharge.

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The negative electrode is polarized anodically during discharge, a positive current

as indicated by the arrow in Figure 3. The potential of the negative electrode
increases. The positive electrode is polarized cathodically, a negative current as
indicated by the arrow. The potential of the positive electrode decreases.
Consequently, Figure 3 also shows that the potential difference between the
electrodes, here denoted Ecell, decreases during discharge compared to the open
cell voltage, here denoted Eocv. The value of Ecell is the cell voltage at a given
current iloc, if the ohmic losses in the cell are negligible. This is usually not the case
in most batteries. This implies that the cell voltage in most cases is slightly smaller
than that shown in Figure 3.
During discharge, the processes are reversed; see Figure 4. Electrical energy is
transformed to chemical energy that is stored in the battery.
Current in negative electrode
Current in the electrolyte
Current in positive electrode
Cathodic charge transfer reaction
Anodic charge transfer reaction

iloc

Negative electrode

iloc, a

Positive electrode

Ecell
E

iloc, c
Negative electrode
Cathode

Positive electrode

Anode

Figure 4: During discharge, the positive electrode acts as the anode while the negative one acts as the
cathode. The cell voltage increases (at a given current) compared to the open cell voltage. Note: direction
of the currents is reversed here.

The current enters the cell at the positive electrode. Here, during discharge, an
oxidation of the products takes place through an anodic charge transfer reaction.
The positive electrode is polarized anodically, with a positive current, and the
electrode potential increases.

10 |

The current is then conducted from the pore electrolyte, through the electrolyte
in a separator (or a reservoir) that separates the electrodes, to the negative
electrode.
In the negative electrode, a reduction of the products from the previous discharge
reaction takes place through a cathodic charge transfer reaction. The negative
electrode is polarized cathodically and the electrode potential decreases.
iloc

Negative electrode

Positive electrode

iloc, a
Ecell
E
iloc, c

Eocv
Cathode

Anode

Figure 5: Electrode polarization during recharge.

The difference in potential between the electrodes, here denoted Ecell, at a given
iloc, increases during recharge, compared to the open cell voltage, here denoted
Eocv; see Figure 5. The value of Ecell is equal to the cell voltage when ohmic losses
are neglected. In most cells, these losses are not negligible and they would add to
the cell voltage.
The battery processes and phenomena described in the figures above can all be
investigated using the Batteries & Fuel Cells Module. The physics interfaces
included in the module allow you to investigate the influence on battery
performance and thermal management of parameters such as the:
Choice of materials and chemistry
Dimensions and geometry of the current collectors and feeders
Dimension and geometry of the electrodes
Size of the particles that the porous electrodes are made of

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 Porosity and specific surface area of the porous electrode

Configuration of the battery components
The kinetics of interfacial and bulk reactions
Potential or applied current dependent load cycles
Aging of electrochemical cells

The Battery Modeling Physics Interfaces

The Lithium-Ion Battery interface ( ) is tailored for this type of battery and
includes functionality that describes the transport of charged species in porous
electrodes, electrolyte, intercalation reactions in electrodes, binders, charge
transfer reactions, internal particle diffusion, temperature dependence of transport
quantities, aging mechanism, and the solid electrolyte interface (SEI).
The Single Particle Battery interface ( ) offers a simplified (compared to for
instance the Lithium-Ion Battery interface) approach to battery modeling. This
interface models the charge distribution in a battery using one separate single
particle model each for the positive and negative electrodes of the battery. It
accounts for solid diffusion in the electrode particles, the intercalation reaction
kinetics and ohmic potential drop in the separator using a lumped solution
resistance term.
The Battery with Binary Electrolyte interface ( ) describes the conduction of
electric current in the electrodes, the charge transfer reactions in the porous
electrodes, the mass transport of ions in the pore electrolyte and in the electrolyte
that separates the electrodes, and the intercalation of species in the particles that
form the porous electrodes. The descriptions are available for cells with basic
binary electrolyte, which covers the nickel-metal hydride and the nickel-cadmium
batteries.
The Lead-Acid Battery interface ( ) is tailored for this type of battery and
includes functionality that describes the transport of charged species, charge
transfer reactions, the variation of porosity due to charge and discharge, and the
average superficial velocity of the electrolyte caused by the change in porosity.
The Tertiary Current Distribution, Nernst-Planck interface ( ) describes the
transport of charged species in electrolytes through diffusion, migration, and
convection. In addition, it also includes ready-made formulations for porous and
non-porous electrodes, including charge transfer reactions and current
conduction in the electronic conductors.
The Chemical Species Transport interfaces ( ) describe the transport of ions in
the pore electrolyte and in the electrolyte that separates the anode and cathode.
Other reactions can be added other than pure electrochemical reactions to, for
example, describe the degradation of materials. In combination with the

12 |

Secondary Current Distribution interface ( ), the Transport of Concentrated

Species interface ( ), and the Transport of Diluted Species in Porous Media
interface ( ) can be used to model the transport of charged species and the
electrochemical reactions in most battery systems.
The Fluid Flow interfaces ( ) describe the fluid flow in the porous electrodes
and in free media if this is relevant for a specific type of battery, for example, certain
types of lead-acid batteries.
The Heat Transfer in Porous Media interface ( ) describes heat transfer in the
cells. This includes the effects of Joule heating in the electrode material and in the
electrolyte, heating due to activation losses in the electrochemical reactions, and
of the net change of entropy. The heat from reactions other than the
electrochemical reactions can also be described by these physics interfaces.

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Fuel Cell Modeling

This module includes functionality to model fuel cell unit cells that consist of:
Current collectors and current feeders
Gas channels usually formed by grooves in the current collectors and feeders
Porous gas diffusion electrodes (GDEs)
An electrolyte that separates the anode and cathode

Figure 6 shows a schematic drawing of a fuel cell unit cell and the structure of one
of the GDEs. It represents a fuel cell unit cell and a magnified section of the
cathode GDE and its contact with the electrolyte.

Current collector

Direction of
the current

Cathode
Electrolyte
Anode
Pore electrolyte

Load

GDE
Gas

Current feeder

Gas channels in
current collectors
and current feeders
Electrolyte

Figure 6: Fuel cell unit cell and a magnified section of the cathode GDE and its contact with the
electrolyte.

Oxygen and hydrogen are supplied to the cell through the gas channels in the
current collector and current feeder, respectively. The current collector and the
current feeder are usually made of electronic conducting materials and are
equipped with grooves that form the gas channels. These grooves are open
channels with the open side facing the surface of the GDEs.
The current collectors and feeders also conduct the current to the wires connected
to the load. They can also supply cooling required during operation and heating
required during start-up of the cell.

14 |

The GDE magnified in Figure 6 is an oxygen-reducing cathode in a fuel cell with

acidic electrolyte, for example the PEMFC. In the PEMFC, the active GDE is
confined to a thin active layer supported by a pure gas diffusion layer (GDL).
Electrode

Current by ion transport

e-

Current by electron transport

Charge transfer reaction
Oxygen transport

Gas
Water transport

O2

Charge transfer reaction:

+

2H +1/2O2+2e- = H2O

H2O
H+

Electrolyte

Figure 7: Transport of oxygen, water, protons, and electrons to and from the reaction site in an oxygen
reducing GDE.

Figure 7 shows the principle of the oxygen reduction process in the electrode.
From the free electrolyte, current enters the electrolyte contained in the GDE
(also called pore electrolyte) as protons and is transferred to electron current in the
charge transfer reaction at the reaction sites. These reaction sites are situated at the
interface between the electrocatalyst in the electrode material and the pore
electrolyte.
Figure 7 also describes the schematic path of the current in the electrode. The
current in the pore electrolyte decreases as a function of the distance from the free
electrolyte as it is transferred to electron current in the electrode. The direction of
the current in the electrode is opposite to that of the electrons, by definition.
The supply of oxygen takes place in conjunction with the charge transfer reaction
and can be subject to mass transport resistance both in the gas phase and in the
thin layer of pore electrolyte that covers the reaction site.

| 15

The water balance in the electrode is maintained through evaporation and

transport through the gas pores.
The pore electrolyte has to form a continuous path from the free electrolyte,
between the anode and the cathode, to the reaction site. Also, the electrode
material and the gas pores must each form a continuous path to the reaction site
or to the pore electrolyte covering the reaction site.
The processes described above include fluid flow, chemical species transport, heat
transfer, current conduction in the collectors, feeders, electrodes and electrolytes,
and the electrochemical reactions. These are all coupled together, and determine
the characteristics of a unit cell.
Several important design parameters can be investigated by modeling these
processes. Among these parameters are:
Porosity, active surface area, and pore electrolyte content of the GDEs
Geometry of the GDEs (active layer and GDL for the PEMFC) and

electrolyte in relation to the gas channels, the current collectors, and feeders
Geometry of the grooves that form the gas channels and dimensions of the

current collectors and feeders

The Fuel Cell Modeling Physics Interfaces

The fluid flow in the gas channels and in the GDEs is addressed by the Fluid Flow
interfacesthe Laminar Flow ( ), Free and Porous Media Flow ( ), and
Darcys Law ( ) interfaces.
The transport of gaseous species and the mass transport resistance in the pore
electrolyte are handled by the Chemical Species Transport interfaces ( ), which
all have nodes that couple the transport in the gas phase to the electrochemical
reactions. The Chemical Species Transport interfaces are also coupled to the Fluid
Flow interfaces ( ) through the gas density, which is influenced by the gas
composition. A convenient way of coupling chemical species transport to fluid
flow is by using one of the Reacting Flow interfaces (Fluid Flow ( ), Reacting
Flow ( )and Reacting Flow in Porous Media (
)), which contain pre-defined
multiphysics couplings.
The Heat Transfer interfaces ( ) handle the effects of Joule heating in the
electrolyte, in the pore electrolyte, and in the electrodes. They include the
contribution to the thermal balance from the electrochemical reactions due to the
activation overpotential and the net change of entropy.
The current transport by ions in the free electrolyte and in the pore electrolyte, the
current transport by electrons, and the charge transfer reactions are all treated in
the Primary Current Distribution ( ), Secondary Current Distribution ( ),
and the Tertiary Current Distribution, Nernst-Planck ( ) interfaces.

16 |

The Primary Current Distribution interface neglects the variations in composition

in the electrolyte and the activation losses for the charge transfer reactions. It
should typically be used for electrolytes with fixed charge carriers or well mixed
electrolytes, and in the cases where the activation losses are substantially smaller
than the conductivity losses. In the Secondary Current Distribution interface, the
variations in composition in the electrolyte are also neglected, while the activation
losses for the charge transfer reactions are taken into account. In the Tertiary
Current Distribution, Nernst-Planck interface, also the contribution of diffusion
to the transport of ions, and thus the contribution to the current in the electrolyte,
is taken into account.
The Electrode, Shell interface ( ) models electric current conduction in the
tangential direction on a boundary. The physics interface is suitable to use for thin
electrodes where the potential variation in the normal direction to the electrode is
negligible. This assumption allows for the thin electrode domain to be replaced by
a partial differential equation formulation on the boundary. In this way the
problem size can be reduced, and potential problems with mesh anisotropy in the
thin layer can be avoided.

| 17

Physics Interface Guide by Space Dimension and Study

Type
The table lists the physics interfaces available in the Batteries & Fuel Cells Module
in addition to those included with the COMSOL basic license.
PHYSICS INTERFACE

ICON

TAG

SPACE
DIMENSION

AVAILABLE PRESET STUDY

TYPE

Chemical Species Transport

Surface Reactions

sr

all dimensions

stationary (3D, 2D, and 2D

axisymmetric models only);
time dependent

Transport of Diluted
Species

tds

all dimensions

stationary; time dependent

Transport of Diluted
Species in Porous Media

tds

all dimensions

stationary; time dependent

Transport of
Concentrated Species

tcs

all dimensions

stationary; time dependent

3D, 2D, 2D
axisymmetric

stationary; time dependent

Reacting Flow
Laminar Flow

Reacting Flow in Porous Media

Transport of Diluted
Species

rfds

3D, 2D, 2D
axisymmetric

stationary; time dependent

Transport of
Concentrated Species

rfcs

3D, 2D, 2D
axisymmetric

stationary; time dependent

18 |

PHYSICS INTERFACE

ICON

TAG

SPACE
DIMENSION

AVAILABLE PRESET STUDY

TYPE

Primary Current
Distribution

siec

all dimensions

stationary; stationary with

initialization; time
dependent; time dependent
with initialization; AC
impedance, initial values;
AC impedance, stationary;
AC impedance, time
dependent

Secondary Current
Distribution

siec

all dimensions

stationary; stationary with

initialization; time
dependent; time dependent
with initialization; AC
impedance, initial values;
AC impedance, stationary;
AC impedance, time
dependent

Tertiary Current
Distribution,
Nernst-Planck

tcdee

all dimensions

stationary; stationary with

initialization; time
dependent; time dependent
with initialization; AC
impedance, initial values;
AC impedance, stationary;
AC impedance, time
dependent

Current Distribution on
Edges, BEM

cdebem

3D

stationary; time dependent;

frequency domain

Electroanalysis

elan

all dimensions

stationary; time dependent;

AC impedance, initial
values; AC impedance,
stationary; AC impedance,
time dependent; cyclic
voltammetry

Electrode, Shell

els

3D, 2D, 2D
axisymmetric

stationary; time dependent

Electrochemistry

| 19

PHYSICS INTERFACE

ICON

TAG

SPACE
DIMENSION

AVAILABLE PRESET STUDY

TYPE

Lithium-Ion Battery

liion

all dimensions

stationary; time dependent;

AC impedance, initial
values; AC impedance,
stationary; AC impedance,
time dependent

Battery with Binary

Electrolyte

batbe

all dimensions

stationary; time dependent;

AC impedance, initial
values; AC impedance,
stationary; AC impedance,
time dependent

Lead Acid Battery

leadbat

all dimensions

stationary; time dependent;

AC impedance, initial
values; AC impedance,
stationary; AC impedance,
time dependent

Battery Interfaces

Fluid Flow
Porous Media and Subsurface Flow
Brinkman Equations

br

3D, 2D, 2D
axisymmetric

stationary; time dependent

Darcys Law

dl

all dimensions

stationary; time dependent

Free and Porous Media

Flow

fp

3D, 2D, 2D
axisymmetric

stationary; time dependent

ht

all dimensions

stationary; time dependent

Heat Transfer
Heat Transfer in Porous
Media

20 |

Tutorial of a Lithium-Ion Battery

The following is a two-dimensional model of a lithium-ion battery. The cell
geometry could be a small part of an experimental cell but here it is only meant to
demonstrate a 2D model setup. The battery contains a positive porous electrode,
electrolyte, a negative lithium metal electrode and a current collector. This cell
configuration is sometimes called a half-cell, since the lithium metal electrode is
usually considered to have negligible impact on cell voltage and polarization. A
realistic 2D geometry is shown in the model Edge Effects in a Spirally Wound
Li-Ion Battery available in the Batteries & Fuel Cells Module application library.

Model Definition
The cell geometry is shown in the figure below. Due to symmetry along the height
of the battery, the 3D geometry can be modeled using a 2D cross section. The
figure shows the positioning of the positive and negative electrodes, and the
current collector attached to the positive electrode. The positive electrode is
porous and the negative electrode consists of lithium metal.

Positive
electrode

Electrolyte Negative
electrode

Current
collector

Lithium metal
negative electrode

Cross-section

The modeled 2D cross section is shown in light blue (right).

| 21

Since the electrochemical reaction only takes place at the surface of the lithium
metal which is in contact with electrolyte in the separator, and the electronic
conductivity is very high compared to the porous positive electrode, the thickness
of the metal can be neglected in the model geometry. The modeled 2D cell
geometry is shown in the figure below. During discharge, the positive electrode
acts as the cathode and the contact of the metallic tab acts as a current collector.
The negative lithium metal electrode acts as the anode and current feeder.
Current collector

Positive electrode
(porous)

Negative electrode
(solid lithium metal)

1.3 mm

The model defines and solves the current and material balances in the lithium-ion
battery. The intercalation of lithium inside the particles in the positive electrode is
solved using a fourth independent variable r for the particle radius (x, y, and t are
the other three). The reaction kinetics and the intercalation are coupled to the
material and current balances at the surface of the particles. The model equations
are found in the Batteries & Fuel Cells Module Users Guide. The model was
originally formulated for 1D simulations by John Newman and his co-workers at
the University of California at Berkeley.

Results and Discussion

The purpose of the 2D simulation is to reveal the distribution of the depth of
discharge in the positive electrode, as a function of discharge time. This
distribution depends on the positioning of the current collector and the thickness
of the positive electrode and electrolyte layer, in combination with the electrode
kinetics and transport properties.
The figure below shows the concentration of lithium at the surface of the positive
electrode particles in the electrodes after 2700 s of discharge at 0.05 A.

22 |

The high concentration at the positive electrodes is proportional to the local depth
of discharge of these parts of the electrode. The figure shows that the back side of
the electrode, with respect to the position of the current collector, is less utilized
during discharge. As the discharge process continues, these parts will subsequently
discharge. However, for repeated cycling of the cell (charge and discharge), the
different parts of the electrodes will age in a nonuniform way if the electrodes are
only discharged to a moderate degree during cycling

Despite the simplicity of this model, it shows a problem that may arise in realistic
battery geometry if the shape and configuration of the electrodes, current
collectors, and current feeders are not investigated thoroughly using modeling
and simulations.
The following instructions show how to formulate, solve, and reproduce this
model.

M o d e l W i z a rd
Note: These instructions are for the user interface on Windows but apply, with
minor differences, also to Linux and Mac.

| 23

1 To start the software, double-click the COMSOL icon on the desktop or Start
menu of the computer. When the software opens, you can choose to use the
Model Wizard to create a new COMSOL model or Blank Model to create one
manually. For this tutorial, click the Model Wizard button.
If COMSOL is already open, you can start the Model Wizard by selecting
New
from the File menu and then click Model Wizard
.
The Model Wizard guides you through the first steps of setting up a model. The
next window lets you select the dimension of the modeling space.
2 In the Space Dimension window click the 2D button

3 On the Select Physics tree under Electrochemistry>Battery Interfaces,

double-click Lithium-Ion Battery (liion)
to add it to the Added physics
interfaces list.
4 Click Study

5 On the Studies window under Preset Studies, click Time Dependent with
Initialization
. This study type simplifies the modeling, since it reduces the
number of initial values that need to be set by computing the initial potentials
in the battery interface.
6 Click Done

Geometr y 1
Import the geometry from a file.
1 On the Home toolbar, click Import

2 In the Settings window under Import, click Browse.

3 Browse to the file li_battery_tutorial_2d.mphbin in the application
library folder on your computer,
Batteries_and_Fuel_Cells_Module\Batteries,_Lithium-Ion. Double-click to
add or click Open.
Note: The location of the file used in this exercise varies based on the installation
of COMSOL Multiphysics. For example, if the installation is on your hard drive,
the file path might be similar to C:\Program
Files\COMSOL52a\applications\.

24 |

4 Click Import and then the Build All Objects button

. The following model
geometry is then imported, built and shown as follows in the graphics window.

Mate rials
Use the Batteries and Fuel Cells material library to set up the material properties
for the electrolyte and electrode (anode and cathode) materials. By adding the
electrolyte material to the model first, this material becomes the default material
for all domains. In the Materials node, cEeqref denotes the maximum Li
concentration in the active material.

1:2 EC:DMC and p(VdF-HFP) (Polymer electrolyte, Li-ion Battery)

1 On the Home toolbar, click Add Material

| 25

2 Go to the Add Material window. In the tree under Batteries and Fuel Cells,
right-click LiPF6 in 1:2 EC:DMC and p(VdF-HFP) (Polymer electrolyte,
Li-ion Battery)
and choose
Add to Component1.

LMO Electrode, LiMn2O4 Spinel (Positive, Li-ion Battery)

1 Go to the Add Material window.
2 In the tree under Batteries and Fuel Cells click LMO Electrode, LiMn2O4
Spinel (Positive, Li-ion Battery).
. In the Add Material window click
Add
to Component.
3 Select Domain 1, which is the positive electrode domain.
The node sequence in the Model Builder under the Materials node should match
this figure.

26 |

Note: LMO Electrode, LiMn2O4 Spinel (Positive, Li-ion Battery) now shows a
red cross mark. This issue will be resolved later when we define the Lithium-ion
Battery (liion) interface.

Lithiu m- Ion Ba t te r y Int erf a c e

An Electrolyte node has already been added to the model by default. The
electrolyte parameters, which depend on the electrolyte concentration, are set by
default to be taken from the Materials node. Modify the Model Inputs section so
that the material parameters use the electrolyte concentration as input.

Electrolyte 1
1 In the Model Builder under Lithium-Ion Battery, click Electrolyte 1

2 Locate the Model Inputs section and from the Concentration c list, choose
Electrolyte salt concentration (liion).

Porous Electrode 1
Now set up the physics in the porous domains. Start with the positive porous
electrode.
1 On the Physics toolbar click Domains
to the model.

. Choose Porous Electrode to add it

2 Locate the Domain Selection section of the Porous Electrode node and select
Domain 1 only.
Note: There are many ways to select geometric entities. When you know the
geometric entity to add, such as in these exercises, you can click the Paste
Selection button
and enter the information in the Selection text field. For
more information about selecting geometric entities in the Graphics window, see
the COMSOL Multiphysics Reference Manual.

| 27

3 Go to the Settings window for

Porous Electrode. Under Model
Inputs, from the c list, select
Electrolyte salt concentration
(liion).
4 In the same window under
Electrolyte Properties, select
LiPF6 in 1:2 EC:DMC and
p(VdF-HFP) (Polymer electrolyte,
Li-ion Battery) from the
Electrolyte material list.
5 Within the Electrolyte volume
fraction text field, located in the
Volume Fractions section, enter
1-0.4-0.172. This sets an
electrolyte volume fraction that
depends on the electrode volume
fraction (0.4) and the presence of
filler or electronic conductor in the
porous electrode (0.172).
6 Under Effective Transport
Parameter Correction, choose
Bruggeman from all the lists
(Electrolyte conductivity,
Electrical conductivity, and
Diffusion) to account for the
porosity and tortuosity of the
porous electrode.
A Porous Electrode Reaction subnode has been added to the Porous Electrode
node by default. (Additional Porous Electrode Reaction nodes, and also a Porous
Double Layer capacitance, can be also added to the a Porous Electrode node). You
will now define the Equilibrium Potential of this node to come from the material
that was added before.

Porous Electrode Reaction 1

1 In the Model Builder, expand the Porous
Electrode 1 node and click the Porous
Electrode Reaction 1 node
.
2 Under the Concentration choose Insertion
particle concentration surface (liion/pce1).

28 |

3 Under Equilibrium Potential select From material for the Equilibrium potential
and Temperature derivative of equilibrium potential.

Finish the model by setting up the boundary conditions. Apply a total current
condition at the positive current collector and an electrode surface at the negative
electrode.

Electrode Current 1
1 On the Physics toolbar click Boundaries

and choose Electrode Current

2 Select boundary10 only.

3 In the Settings window under Electrode Current, enter -0.05[A] in the total
current text field.

| 29

Electrode Surface 1
1 On the Physics toolbar click Boundaries

and choose Electrode Surface

2 Select Boundary 5, 7, and 12 only.

Me sh 1
In this example the automatically generated mesh is used. No manual mesh
settings are required.

Study 1
Set up a 2700 second time-dependent solver to store the solution at 10 second
intervals during the first 100 seconds, and 100 second intervals during the last
2600 seconds. Then solve the problem.

Step 2: Time Dependent

1 In the Model Builder expand the Study 1 node and click Step 2: Time
Dependent
.
2 In the Settings window for Time Dependent under Study Settings, in the Times
text field enter (or copy and paste)
range(0,10,100), range(200,100,2700).

30 |

3 On the Home toolbar click Compute

Results
2D Plot Group 3
The following steps create a plot of the solid lithium concentration at the surface
of the electrode particles at 2700 seconds.
1 On the Home toolbar, click Add Plot Group
Group
.

and choose 2D Plot

2 Rename the plot group by typing Lithium concentration on Particle

Surface in the Label text field available in the Settings window.
3 On the Lithium concentration on Particle Surface toolbar click
Surface
.
4 In the Settings window for Surface click Replace Expression
(it is in the
upper-right corner of the Expression section). Choose Insertion particle
concentration, surface (liion.cs_surface), under the Particle Intercalation menu.
5 On the Lithium concentration on Particle Surface toolbar click Plot
.
6 On the Graphics toolbar click the Zoom Extents button

| 31

1D Plot Group 4
The following steps create a plot of the cell voltage during the simulation.
1 On the Home toolbar click Add Plot Group

and choose 1D Plot Group

2 Rename the plot group by typing Battery Voltage in the Label text field
available in the Settings window.
3 On the Battery Voltage toolbar click Point Graph

4 In the Model Builder under the Battery Voltage node, click Point Graph 1

5 Select Point 6 only.

6 In the Settings window for Point Graph under y-Axis Data, enter phis in the
Expression text field.
7 On the Battery Voltage toolbar, click Plot

Data Sets
Finally, proceed as follows to create a plot of the solid lithium concentration in the
porous particles in the positive electrode. In order to do this you need to first
create a Solution data set that refers to the extra dimension that is set up by the
Porous Electrode node.
1 On the Results toolbar, click More Data Sets

and choose Solution

2 In the Solution Settings window, choose Extra Dimension from Porous

Electrode 1 in the Component list displayed within the Solution section.

32 |

1D Plot Group 5
Start with the settings to plot the solid lithium concentration in the negative
electrode.
1 On the Results toolbar, click 1D Plot Group

2 Rename the plot group by typing Lithium Concentration in Positive

Electrode Particles in the Label text field available in the Settings window.
3 In the Settings window for 1D Plot Group, choose None from the Data set list
located in the Data section.
4 On the Lithium Concentration in Particle toolbar, click Line Graph

5 In the Settings window for Line Graph, find

the Data set list in the Data section and
choose Study 1/Solution 1 (3).
6 From the Time selection list, choose Last to
plot only the last time step of the solution.
7 From the Selection list in the Selection
section, choose All domains.
8 The atxd2() operator is used to specify the
x and y coordinate in the battery geometry
and the variable that is plotted. In the
Expression text field of the y-Axis Data
section, type
comp1.atxd2(5e-4,1e-4,liion.cs_pc
e1).

9 Create Legends in the plot:

10Click to expand the Legends section. Select
the Show legends check box.
11From the Legends list, choose Manual and
enter x=0.5 mm, y=0.1 mm in the table.
12Right-click Line Graph 1 and choose
Duplicate to plot the concentration in an
additional location within the positive
electrode.
13In the Settings window for Line Graph, locate the y-Axis Data section.
14In the Expression text field of the y-Axis Data section, type
comp1.atxd2(5e-4,5.5e-4,liion.cs_pce1).
15Click to expand the Legends section and replace the text in the table with
x=0.5 mm, y=0.55 mm.

| 33

16To finalize the plot group, return to the Lithium Concentration in Particle
toolbar
node by clicking it in the Model Builder.
17In the Settings window for 1D Plot Group, click to expand the Title section,
where you choose Manual from the Title type list.
18In the Title text area, enter
Lithium Concentration Positive Electrode Particles, t=2700 s.

19In the Plot Settings section:

- Select the x-axis label check box and type in the associated text field
Normalized Particle Dimension.
- Select the y-axis label check box and type
Lithium_Concentration (mol/m³).

20Click to expand the Legend section, choose Middle left from the Position list.
21Click the Zoom Extents
button on the Graphics toolbar and click Plot
on the Lithium Concentration in Particle toolbar.

34 |

Tutorial of a Fuel Cell Cathode

One of the most importantand most difficultphenomena is to model mass
transport through gas diffusion and reactive layers in a fuel cell. Gas
concentrations are often large and are significantly affected by the reactions that
take place. This makes Fickian diffusion an inappropriate assumption to model the
mass transport.
Figure 8 shows an example 3D geometry of a cathode from a fuel cell with
perforated current collectors. It is often seen in self-breathing cathodes or in small
experimental cells. Due to the perforation layout, a 3D model is needed in the
study of the mass transport, current, and reaction distributions.

Gas inlet hole

Unit cell

r
laye
ctive
R ea
yer
te la
roly
t
c
e
El

Figure 8: A fuel cell cathode with a perforated current collector.

This model investigates such a geometry and the mass transport that occurs
through Maxwell-Stefan diffusion. It couples this mass transport to, Tafel-like
electrochemical kinetics in the reaction term at a cathode.

Model Definition
Figure 9 shows details for a unit cell from Figure 8. The circular hole in the
collector is where the gas enters the modeling domain, where the composition is
known. The upper rectangular domain is the reaction-zone electrode. It is a
porous structure that contains the feed-gas mixture, an electronically conducting
material covered with an electrocatalyst, and an electrolyte. The lower domain

| 35

corresponds to a free electrolyte ionically connecting the two electrodes of the fuel
cell. No reaction takes place in this domain. Neither are there pores to allow gas
to flow or material for electronic currentcurrent is conducted ionically.
The reaction zone is 0.075 mm thick, as is the electrolyte layer. The unit cell is
1.5-by-1.5 mm in surface, and the gas inlet hole has a radius of 1.0 mm.

Figure 9: The modeled fuel cell cathode unit cell. The marked zone is the surface of the cathode that is
open to the feed gas inlet, while the rest of the top surface sits flush against the current collector. In the
unit cell the top domain is the porous cathode, while the bottom domain is the free electrolyte.

The electronic and ionic current balances are modeled using a Secondary Current
Distribution interface.
The species (mass) transport is modeled by the Maxwell-Stefan equations for
oxygen (Species 1) and water (Species 2) in the gas phase using a Transport of
Concentrated Species interface. Mass transport is solved for in the electrode
domain only.
The velocity vector is solved for using a Darcys Law interface.

Results and Discussion

Figure 10 shows the oxygen concentration at a total potential drop over the
modeled domain of 190 mV. The figure shows that concentration variations are

36 |

small along the thickness of the cathode for this relatively small current density,
while they are substantially larger along the electrodes width.

Figure 10: Isosurfaces of the weight fraction of oxygen at a total potential drop over the modeled domain
of 190 mV.

Figure 11 shows the gas velocity in the porous cathode. There is a significant
velocity peak at the edge of the inlet orifice. This is caused by the contributions of
the reactive layer underneath the current collector because in this region the
convective flux dominates the mass transport. Thus it is important to model the
velocity field properly. In this case, the combination of a circular orifice and square
unit cell eliminates the possibility to approximate the geometry with a rotationally
symmetric model.
The electrochemical reaction rate, represented by the local current density, is
related to both the local overpotential and oxygen concentration. Figure 12
depicts the local overpotential, which is rather even throughout the cathode. This
is caused by the high electronic conductivity in the porous material. Another
observation is that the maximum overpotential is -180 mV. This means that there
is a voltage loss of 10 mV in the electrolyte layer.

| 37

Figure 11: Velocity field for the gas phase in the cathodes porous reactive layer.

Figure 12: Local overpotential in the cathode reactive layer.

38 |

Although the local overpotential distribution is rather even, the concentration of

oxygen is not. This means that the reaction rate is nonuniform in the reactive layer.
One way to study the distribution of the reaction rate is to plot the ionic current
density at the bottom boundary of the free electrolyte. Figure 13 shows such a
plot.

Figure 13: Current density perpendicular to the lower, free electrolyte boundary.

The current-density distribution shows that the variations are rather large. The
reaction rate and the current production are higher beneath the orifice and
decrease as the distance to the gas inlet increases. This means that the mass
transport of reactant dictates the electrodes efficiency for this design at these
particular conditions.
The following instructions show how to formulate, solve, and reproduce this
model.

M o d e l W i z a rd
Start by adding a Secondary Current Distribution interface and a Stationary study
to set up and solve for a current distribution model of the cell. Later you will add
more physics features for modeling mass transport and convection.

| 39

1 If COMSOL is already open, you can start the Model Wizard by selecting
New
from the File menu and then click Model Wizard
.
2 In the Space Dimension window click the 3D button

3 In the Select Physics tree under Electrochemistry click Secondary Current

Distribution (siec)
.
4 Click Add and then click the Study
5 Under Preset Studies, click Stationary
6 Click Done

button.
.

Geometr y 1
Now draw the model geometry. Use blocks to define the electrolyte and the
porous electrode domains. Then use a workplane to draw the inlet hole at the top
of the porous electrode. Facilitate geometry selection later (when setting up the
physics interfaces) by enabling Create Selections and renaming the geometry
objects.
Begin by setting the default length unit to millimeters.
1 In the Model Builder under Component 1, click Geometry 1

2 In the Settings window for Geometry locate the Units section. From the
Length unit list, choose mm.

Create the First Block

1 On the Geometry toolbar click Block

2 In the Model Builder under Geometry 1, click Block 1

40 |

3 In the Settings window for Block locate

the Size section.
- In the Width text field, type 1.5.
- In the Depth text field, type 1.5.
- In the Height text field, type 0.075.

4 Locate the Selections of Resulting

Entities section. Select the Resulting
objects selections check box. From Show
in physics choose Domain selection.
This enables the geometry to be chosen
as a domain while setting physics later
(similar to Explicit).
5 Right-click Block 1
and choose
Rename (or press F2).
6 Go to the Rename Block dialog box and
type Electrolyte in the New name
text field. Click OK.
7 Click the Build Selected button

Duplicate the Block and Change z Position

1 Right-click Electrolyte

and choose Duplicate

2 In the Settings window for Block locate the Position

section. In the z text field, type 0.075.
3 Click the Electrolyte 1 node

and press F2.

4 Go to the Rename Block dialog box and type Porous

Electrode in the New name text field. Click OK.

| 41

Create a Work Plane for Drawing the Inlet Hole

1 On the Geometry toolbar click Work Plane

2 In the Model Builder click Work Plane 1

3 In the Settings window for Work Plane locate the Plane Definition section. In
the z-coordinate field, type 0.15.
4 Locate the Selections of Resulting Entities section. Select the Resulting objects
selections check box. From Show in physics choose Boundary selection. This
enables the geometry to be chosen as a boundary while setting physics later
(similar to Explicit).
5 Right-click Work Plane 1
press F2).

and choose Rename (or click the node and

6 Go to the Rename Work Plane dialog box and type Inlet in the New name
text field. Click OK.

Draw the Inlet Hole

1 In the Model Builder under Geometry 1>Inlet, right-click Plane Geometry and
choose Circle
.

42 |

2 In the Settings window for Circle locate

the Size and Shape section.
- In the Radius text field, type 1.
- In the Sector angle text field, type 90.

3 Locate the Position section.

- In the xw text field, type 1.5.
- In the yw text field, type 1.5.

4 Locate the Rotation Angle section. In

the Rotation text field, type 180.
5 Click the Build Selected button

Form a Union to Finalize the Geometry

1 In the Model Builder click the Form Union node
Selected button
.
2 Click the Zoom Extents button

and then click the Build

on the Graphics toolbar.

| 43

Your finished geometry should look like this:

Global Definitions
Load the model parameters and variables from text files.

Parameters
1 On the Home toolbar click Parameters

Note: On Linux and Mac, the Home toolbar refers to the specific set of controls
near the top of the Desktop.
2 In the Model Builder under Global Definitions, click Parameters

44 |

3 In the Settings window for Parameters locate the Parameters section. Click
Load from File
.

4 In the application library folder on your computer,

applications\Batteries_and_Fuel_Cells_Module\Fuel_Cells, double-click the file
fuel_cell_cathode_parameters.txt to import it to the Parameters table.
Note that the location of the files used in this exercise may vary depending on
the installation. For example, if the installation is on your hard drive, the file
path might be similar to C:\Program Files\COMSOL52a\applications\.

Variables
1 On the Home toolbar click Local Variables

2 In the Model Builder under Definitions, click Variables 1

3 In the Settings window for Variables locate the Variables section. Click Load
from File
.
4 In the application library folder on your computer,
applications\Batteries_and_Fuel_Cells_Module\Fuel_Cells double-click the file
fuel_cell_cathode_variables.txt.
Note: The v_in variable is marked in orange because the p (pressure) variable is
not yet defined. A physics feature containing the pressure variable is added later.

Selections
Now manually add selections for the bottom electrolyte and top current collector
boundaries.
1 On the Definitions toolbar in the Selections section, click Explicit

2 In the Model Builder under Definitions, click Explicit 1

3 In the Settings window for Explicit locate the Input Entities section. From the
Geometric entity level list, choose Boundary.
4 Select Boundary 3 only.
5 Click Explicit 1

and press F2.

| 45

6 Go to the Rename Explicit dialog box and type Electrolyte Boundary in the
New name text field. Click OK.
Add a selection for the Current Collector in a similar way.
1 On the Definitions toolbar in the Selections section, click Explicit
2 In the Model Builder click Explicit 2

3 In the Settings window for Explicit locate the Input Entities section. From the
Geometric entity level list, choose Boundary.
4 Select Boundary 7 only.
5 Click Explicit 2

and press F2.

6 Go to the Rename Explicit dialog box and type Current Collector in the
New name text field. Click OK.

S e c o n d a r y C u rre n t D i s t r i b u t i o n
Now start defining the physics interface for the current distribution model. Add a
porous electrode and specify the electrode reaction parameters, then add potential
boundary nodes for both the electrolyte and the electrode phase. Note that an
Electrolyte node already has been added automatically by default.

Porous Electrode 1
1 On the Physics toolbar click Domains

and choose Porous Electrode

2 In the Model Builder under Secondary Current Distribution, click Porous

Electrode 1
.
Keep the default From material setting for the conductivities in this node (the
Materials node is specified later.)

46 |

3 In the Settings window for Porous Electrode,

locate the Domain Selection section and
select Porous Electrode.
4 From the Effective conductivity correction
list, choose No correction in both the
Electrolyte Current Conduction and the
Electrode Current Conduction sections.

Porous Electrode Reaction 1

1 In the Model Builder expand the Porous
Electrode 1 node, then click Porous Electrode
Reaction 1
.
2 In the Settings window for Porous Electrode
Reaction locate the Model Inputs section. In
the T text field, type T.
3 Locate the Electrode Kinetics section.
- From the Kinetics expression type list,

choose Butler-Volmer.
- In the i0 text field, type i0.

4 Locate the Active Specific Surface Area

section. In the av text field, type S.

Electrolyte Potential 1
1 On the Physics toolbar click Boundaries
and choose Electrolyte Potential
.
2 In the Model Builder under Secondary
Current Distribution, click Electrolyte
Potential 1
.
3 Locate the Boundary Selection section.
From the Selection list choose Electrolyte
Boundary.

Electric Potential 1
1 On the Physics toolbar click Boundaries

and choose Electric Potential

| 47

2 In the Model Builder under Secondary Current Distribution, click Electric

Potential 1
.

3 In the Settings window for Electric Potential, locate the Boundary Selection
section. Choose Current Collector from the Selection list.
4 Locate the Electric Potential section. In the s,bnd text field, type E_pol.

Initial Values 1
Also provide initial values for the potentials. This reduces the computational time.
1 In the Model Builder under Secondary Current Distribution, click Initial
Values 1
.
2 In the Settings window for Initial Values, locate the Initial Values section. In the
phis text field, type E_pol.

Mate rials
The Materials node is marked in red. This indicates that there are material
parameters missing in the model. Add two different material nodes for the
electrolyte and the porous electrode, and specify the conductivity values.

Material 1 (Electrolyte)
1 On the Home toolbar click Add Material
Blank Material
.

.Right click on Material and click

2 In the Settings window for Material locate the Geometric Entity Selection
section. Choose Domain from Geometric entity level. From the Selection list
choose Electrolyte.
3 Locate the Material Contents section. In the table enter the following settings:
PROPERTY

NAME

VALUE

Electrolyte conductivity

sigmal

5[S/m]

Material 2 (Porous Electrode)

1 On the Home toolbar click Material

48 |

2 In the Settings window for Material locate the Geometric Entity Selection
section. From the Selection list choose Porous Electrode.
3 Locate the Material Contents section. In the table enter the following settings:
PROPERTY

NAME

VALUE

Electrolyte conductivity

sigmal

1[S/m]

Electrical conductivity

sigma

sigma_s

Note: You can provide the conductivities in the table either directly by typing in
the values or by using parameters defined in the Parameters node.

Me sh 1
Use the default mesh sequence that is induced by the physics interface but change
to a finer size.
1 In the Model Builder click Mesh 1

2 In the Settings window for Mesh locate the Mesh Settings section. From the
Element size list choose Fine.
3 Click the Build All button

| 49

The finished mesh should now look like this:

Study 1
The current distribution model is now ready for solving.
1 On the Home toolbar click Compute

Results
Electrolyte potential plots are created by default. Now create a plot of the local
overpotential by first adding a plot group followed by a volume plot.

3D Plot Group 3
1 On the Home toolbar click Add Plot Group

50 |

and choose 3D Plot Group

2 On the 3D Plot Group 3 toolbar click Volume

3 Click Volume 1

4 In the Settings window for Volume click Replace Expression

(it is in the
upper-right corner of the Expression section). Choose Secondary Current
Distribution>Electrode kinteics>Overpotential (siec.eta_per1).
5 On 3D plot group, scroll to Color Legend and choose Left from Position
menu. Click the Plot button
. The overpotential plot should now look like
this:

| 51

6 In the Model Builder right-click 3D Plot Group 3

and choose Rename.

7 Go to the Rename 3D Plot Group dialog box and type Local Overpotential
in the New name text field. Click OK.

Data Sets
Create a data set with a selection on the bottom electrolyte boundary only. Then
use this data set to plot a surface plot of the normal electrolyte current density.
1 On the Results toolbar click More Data Sets
Study 1/Solution 1 (2)
.

and choose

2 In the Model Builder under Data Sets, right-click Study 1/Solution 1 (2)
and choose Selection.

3 In the Settings window for Selection locate the Geometric Entity Selection
section. From the Geometric entity level list, choose Boundary.
4 From the Selection list, choose Electrolyte Boundary.
5 Select the Propagate to lower dimensions check box.

3D Plot Group 4
1 On the Home toolbar click Add Plot Group
2 Click 3D Plot Group 4

52 |

and choose 3D Plot Group

3 In the Settings window for 3D Plot Group locate the Data section. From the
Data set list, choose Study 1/Solution 1 (2).
4 On the 3D Plot Group 4 toolbar click Surface

5 In the Settings window for Surface click Replace Expression

Normal electrolyte current density (siec.nIl).

and choose

You can use operators to modify any postprocessing variable. In this case, use
the abs() function to plot the absolute value of the current density.
6 Locate the Expression section. In the Expression text field, type
abs(siec.nIl).
7 On the 3D Plot Group toolbar click Plot

The current density plot should now look like this:

8 Click 3D Plot Group 4

and press F2.

9 Go to the Rename 3D Plot Group dialog box and type Electrolyte Current
Density in the New name text field. Click OK.

| 53

C h a n ge E l e m e n t O rd e r a n d R e c o m p u te
Now change to second order elements in the finite element discretization. This
will increase the accuracy of the solution and render a smoother plot.
(Alternatively you could increase the resolution of the mesh).
1 On the Model Builder toolbar, click the Show button
Discretization in the menu.

and select

2 In the Settings window for Secondary Current Distribution click to expand the
Discretization section.
3 From the Electrolyte potential list, choose Quadratic.
4 From the Electric potential list choose Quadratic.
5 On the Home toolbar click Compute

54 |

The current density plot should now look like this:

A dd M a s s Tra n s p o r t a n d F l u i d F l ow P hy s i c s Fe a t u re s t o
th e M odel
Now, add more physics features to the model by adding a Transport of
Concentrated Species interface for gas phase mass transport and a Darcys Law
interface for the convective flow.
1 On the Home toolbar click Add Physics

2 Go to the Add Physics window. In the tree under Chemical Species Transport,
click Transport of Concentrated Species
.
3 Click to expand the Dependent variables section. In the Number of species text
field, type 3. In the Mass fractions table, enter w_n2, w_o2,and w_h2o.
4 In the Add Physics window click

Add to Component.

5 Go to the Add Physics window again. In the tree under Fluid Flow>Porous
Media and Subsurface Flow, click Darcys Law
.
6 In the Add physics window click

Add to Component.

| 55

Transp or t of Concentrated Species

Now define the settings for the mass transport of nitrogen, oxygen and water.
1 In the Model Builder click Transport of Concentrated Species

2 Locate the Domain Selection section. From the Selection list choose Porous
Electrode.
3 Locate the Transport Mechanisms section. From the Diffusion model list
choose Maxwell-Stefan.

Transport Properties 1
1 In the Model Builder expand the Transport of Concentrated Species node then
click Transport Properties 1
.
2 In the Settings window for Transport Properties, locate the Density section.

- In the Mwn2 text field, type M_n2.

- In the Mwo2 text field, type M_o2.
- In the Mwh2o text field, type M_h2o.

56 |

3 Locate the Diffusion section. In the Dik table enter the following settings:
1

D_o2n2_eff

D_n2h2o_eff

D_o2n2_eff

D_o2h2o_eff

D_n2h2o_eff

D_o2h2o_eff

4 Both the velocity and pressure are coupled

to Darcy's law. Locate the Model Inputs
section.
- From the u list, choose Darcy's velocity

field (dl/dlm1)
- In the T text field, type T.
- From the pA list, choose Absolute

pressure (dl).

Couple the Reaction Rate of Oxygen to the

Electrochemical Currents
Use a porous electrode coupling to create a mass sink in the domain
corresponding to the oxygen leaving the gas phase due to the electrochemical
reactions.
1 On the Physics toolbar click Domains
Coupling
.
2 Click Porous Electrode Coupling 1

and choose Porous Electrode

.

3 In the Settings window for Porous Electrode Coupling locate the Domain
Selection section. From the Selection list choose Porous Electrode.
4 Expand the Porous Electrode Coupling node and click Reaction Coefficients 1
.

5 In the Settings window for Reaction Coefficients, locate the Model Inputs
section. From the iv list, choose Local current source, Porous Electrode
Reaction 1 (siec/pce1/per1).
6 Locate the Stoichiometric Coefficients section.
- In the n text field, type 4.
- In the w_o2 text field, type -1.

| 57

Define the Initial Values Node

1 Click the Initial Values 1 node

2 In the Settings window under Initial Values, enter Mass fraction values
w_o2_ref in the w0,wo2 field and w_h2o_ref in the w0,wh2o field.

Define the Inflow Node

1 On the Physics toolbar click Boundaries
2 In the Model Builder click Inflow 1

and choose Inflow

3 In the Settings window for Inflow locate the Boundary Selection section. From
the Selection list choose Inlet.
4 Locate the Inflow section.
- In the w0,wo2 text field, type w_o2_ref.
- In the w0,wh2o text field, type w_h2o_ref.

D a rc y ' s L aw
Now do the settings for Darcy's law. Also here the electrochemical currents result
in a mass sink due to the oxygen molecules leaving the domain.
1 In the Model Builder click Darcy's Law

2 In the Settings window for Darcy's Law locate the Domain Selection section.
From the Selection list, choose Porous Electrode.
3 Locate the Physical Model section. In the pref text field, type p_atm.

Define the Fluid and Matrix Properties

1 Expand the Darcy's Law (dl) node

then click Fluid and Matrix Properties 1.

2 Locate the Fluid Properties section.

- From the list, choose Density (tcs/cdm1). (The density is now taken from

the Transport of Concentrated Species interface.)

- From the list, choose User defined. In the associated text field, type mu.

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3 Locate the Matrix Properties section.

- From the p list, choose User defined. In the associated text field, type e_por.
- From the list, choose User defined. In the associated text field, type perm.

Porous Electrode Coupling 1

1 On the Physics toolbar click Domains
Coupling
.

and choose Porous Electrode

2 Under Darcys Law click Porous Electrode Coupling 1

3 Locate the Domain Selection section and from the Selection list, choose Porous
Electrode.
4 Locate the Species section. Click Add twice.
5 In the Species table, enter the following settings:
SPECIES

MOLAR MASS (KG/MOL)

M_n2

M_o2

M_h2o

Reaction Coefficients 1
1 In the Model Builder expand the Porous Electrode Coupling 1 node then click
Reaction Coefficients 1
.

2 Under Model Inputs, from the Coupled reaction iv list, choose Local current
source, Porous Electrode Reaction 1(siec/pce1/per1).
3 Under Stoichiometric Coefficients enter 4 in the n field and -1 in the 2 field.

Inlet 1
1 On the Physics toolbar click Boundaries
2 In the Model Builder click Inlet 1

and choose Inlet

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3 In the Settings window for Inlet locate the Boundary Selection section. From
the Selection list, choose Inlet.
Set an inflow condition using the v_in variable that you loaded from the text file
previously. The v_in variable has been defined assuming an atmospheric
pressure 1 mm above the inlet hole. In this way very steep pressure gradients at
the hole edge are avoided.
4 Locate the Inlet section. In the U0 text field, type v_in.

S e c o n d a r y C u rre n t D i s t r i b u t i o n
Finalize the physics interface settings by modifying the porous electrode reaction
current density to depend on the oxygen concentration.

Make the Electrode Reaction Concentration Dependent

1 In the Model Builder under Secondary Current Distribution>Porous Electrode
1, click Porous Electrode Reaction 1
.

2 In the Settings window for Porous Electrode Reaction, locate the Electrode
Kinetics section. From the Kinetics expression type list, choose Concentration
dependent kinetics.
3 In the CO text field, type tcs.c_w_o2/c_o2_ref. (tcs.c_w_o2 is the molar
concentration variable, defined by the Transport of Concentrated Species
interface.)

Add a New Study and Recompute

Add a second study step that solves for all physics interfaces. Modify the first study
step so that it only solves for the Secondary Current Distribution interface. (This
is actually not needed for this fairly simple model, but it is usually good practice
to solve for the potentials in a first step, and then solve for the full problem.)

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Step 1: Stationary
1 On the Study toolbar click Study
Steps
and choose Stationary

2 In the Model Builder under Study 1,

click Step 1: Stationary.

3 In the Settings window for

Stationary, locate the Physics and Variables Selection section.
4 In the table, enter the following settings:
PHYSICS INTERFACE

SOLVE FOR

Transport of Concentrated Species

Darcy's Law

5 On the Home toolbar click Compute

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Results for the Concen tr a t i o n D e p e n d e n t P ro bl e m

The overpotential plot should now look like this:

Your current density plot should now look like this:

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Isosurface 1
Create a plot of the mass fraction of oxygen in the gas phase as follows:
1 On the Home toolbar click Add Plot Group
Group
.

and choose 3D Plot

2 On the 3D Plot Group 5 toolbar click Isosurface

3 In the Settings window for Isosurface, click Replace Expression

in the
upper-right corner of the Expression section and choose Mass fraction (w_o2).
Locate the Levels section. In the Total levels text field, type 10.
4 On the 3D Plot Group toolbar click Plot

The oxygen mass fraction plot should now look like this:

5 Right-click 3D Plot Group 5

and choose Rename.

6 Go to the Rename 3D Plot Group dialog box and type Oxygen Mass
Fraction in the New name text field. Click OK.

Slice 1
Create a slice plot of the gas velocity magnitude as follows:
1 On the Home toolbar click Add Plot Group
2 On the 3D Plot Group 6 toolbar click Slice

. Choose 3D Plot Group

3 In the Settings window for Slice click Replace Expression

Darcys velocity magnitude (dl.U).

and choose

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4 Right-click Slice 1

and choose Duplicate

5 In the Settings window for Slice locate the Plane Data section. From the Plane
list, choose zx-planes.
6 Click to expand the Inherit style section. From the Plot list, choose Slice 1.
7 On the 3D Plot Group toolbar click Plot

The velocity plot should look like this:

8 Click 3D Plot Group 6

and press F2.

9 Go to the Rename 3D Plot Group dialog box and type Velocity Magnitude
in the New name text field. Click OK.

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