Multi-Domain Modeling of Lithium-Ion Batteries Encompassing Multi-Physics in Varied Length Scales

Journal of The Electrochemical Society, 158 (8) A955-A969 (2011) A955
0013-4651/2011/158(8)/A955/15/$28.00 V
C The Electrochemical Society
Multi-Domain Modeling of Lithium-Ion Batteries Encompassing

Multi-Physics in Varied Length Scales
Gi-Heon Kim,*,z Kandler Smith,* Kyu-Jin Lee,* Shriram Santhanagopalan,*
and Ahmad Pesaran
National Renewable Energy Laboratory, Golden, Colorado 80401, USA
This paper presents a general multi-scale multi-physics lithium-ion battery model framework, the Multi-Scale Multi-Dimensional
model. The model introduces multiple coupled computational domains to resolve the interplay of lithium-ion battery physics in var-
ied length scales. Model geometry decoupling and domain separation for the physicochemical process interplay are valid where the
characteristic time or length scale is segregated. Assuming statistical homogeneity for repeated architectures typical of lithium-ion
battery devices is often adequate and effective for modeling submodel geometries and physics in each domain. The modularized
hierarchical architecture of the model provides a flexible and expandable framework facilitating modeling of the multiphysics behav-
ior of lithium-ion battery systems. In this paper, the Multi-Scale Multi-Dimensional model is introduced and applied to a model anal-
ysis that resolves electrochemical-, electrical-, and thermal-coupled physics in large-format stacked prismatic cell designs.
C 2011 The Electrochemical Society.
V [DOI: 10.1149/1.3597614] All rights reserved.
Manuscript submitted March 17, 2011; revised manuscript received May 10, 2011. Published June 17, 2011.
Lithium-ion batteries (LIBs) have been widely accepted and port of electrical current and heat must be evaluated not only in the
used in consumer applications such as laptop computers and perso- composite electrode matrices at the length scale of electrode pair,
nal communication and entertainment devices because of their high but also across the highly anisotropic cell composite medium at the
power and energy density. LIBs are also getting increasing attention cell-dimension length scale.
for electrical energy storage in electric drive vehicles (EDVs). LIBs Through the multi-year effort supported by U.S. Department of
for EDVs are much larger in capacity and physical size than those Energy (DOE), the National Renewable Energy Laboratory (NREL)
used in consumer applications. However, scale-up of the batteries has developed a modeling framework for predictive computer simu-
raises the complexity of physical phenomena that do not play a sig- lation of LIBs known as the Multi-Scale Multi-Dimensional
nificant role in small battery systems. Since the physical phenomena (MSMD) model that addresses the interplay among the physics in
occur over a wide range of time and length scales from atomic var- varied scales.2–7 In this paper, we introduce NREL’s MSMD model
iations to heat transfer over an entire device, it is important to under- and present an example model analysis that evaluates large–format,
stand how these different mechanisms are related. For LIB cell stacked, prismatic cell designs.
manufacturers, the lack of understanding of how macroscopic
design features impact local microscopic electrochemical processes
has been one of the major obstacles in scaling up their consumer
electronics cell technologies to build large automotive batteries. For Multi-Domain Model Framework
automotive companies and system integrators, the lack of a battery It is computationally expensive to perform a predictive numeri-
model to use in their established computer-aided engineering design cal simulation of battery performance, degeneration, and safety
processes in order to predict thermal, electrical, electrochemical, response while capturing the interactive coupling among the differ-
and mechanical response of the battery under various system opera- ent physicochemical processes in varied characteristic length and
tion strategies and management system designs is recognized as an time scales in complex geometries using a single computational do-
urgent barrier to overcome for expediting EDV development and main. The MSMD model achieves computational efficiency for
production. resolving multi-physics interactions occurring over a wide range of
Model-based investigations promote theoretical understanding of length scales by introducing separate solution domains, at the parti-
battery physics beyond what is possible from experiments only. cle, electrode, and cell level. Figure 1 shows the conceptual diagram
Modeling of a system where the response is critically affected by of the multi-scale multi-domain approach used in the MSMD model.
interaction between the physics at varied scales, however, is chal- Each domain uses its own independent coordinate system for spatial
lenging in terms of computational cost. In the early 1990s, Newman discretization of the variables solved in that domain. Separation of
and his colleagues suggested a LIB model utilizing porous electrode the model domain and adoption of the statistical homogeneity
theory.1 The model solves lithium diffusion dynamics and charge assumption are enabled based on the intrinsic nature of typical LIB
transfer kinetics to predict the electrical response of a cell in a systems where physics with significant time-scale differences
paired intercalation electrode system. This model has been widely interplay.
used in academia and industry to describe the performance of a LIB The MSMD model framework has a hierarchical structure. Solu-
based on material properties and electrode design. tion variables defined in a lower hierarchy domain have finer spatial
Newman’s approach toward paired intercalation composite elec- resolution than those solved in a higher hierarchy domain. Conse-
trodes is fairly adequate for prediction of small battery behavior. In quently, physical and chemical quantities of smaller length-scale
large-format cells, however, non-uniformity of the electric potential physics are evaluated with a finer spatial resolution to resolve the
along the current collectors in cell composites and the temperature impact of corresponding small-scale geometry. Larger-scale quanti-
throughout the cell volume become severe enough to impact battery ties are calculated with coarser spatial resolution, eliminating the
responses. The same is true for large battery packs consisting of complications of the smaller-scale geometric features. In addition to
multiple cells. Potential and temperature imbalances cause certain computational efficiency, the MSMD approach provides a modular-
locations in a cell to be cycled more than the rest of the cell. The ized framework, enabling model flexibility by allowing multiple
local excess use generates more heat and stress, causing severe deg- submodel options with arbitrary physical and computational com-
radation in the performance and life of the cell. Therefore, for a bet- plexities. This model flexibility comes from the fact that each level
ter understanding of the behavior of a large LIB system, the trans- submodel is independent from the choice of models and solver
schemes used in other domains as long as the model input from
* Electrochemical Society Active Member. other domains is properly transferred through the specified inter-do-
z
E-mail: gi-heon.kim@nrel.gov main information exchange. The modularized MSMD framework is
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A956 Journal of The Electrochemical Society, 158 (8) A955-A969 (2011)
Figure 1. (Color online) Conceptual diagram for the multi-scale multi-do-

main approach of the MSMD model.
well suited for multi-physics investigations as one can easily add

new physics of interest or drop physics of insignificant phenomena.
Multiscale model for a lithium-ion battery.— To model the per-

formance of LIBs, the MSMD model adapts the electrochemical and
thermal physics introduced by other researchers.1,8,9 Charge transfer
kinetic reactions are solved at the electrode-electrolyte interface.
Lithium transport in active particles is modeled with a diffusion
mechanism. Lithium-ion migration and diffusion through a liquid
electrolyte are evaluated. Charge balances are resolved in the posi-
tive and negative solid matrices and in the liquid electrolyte, respec-
tively. Temperature is solved for in the overall cell and pack geome-
try. The model predicts the electrical and thermal behavior of a LIB
cell in operation for given electrical loads and thermal boundary
conditions. As mentioned earlier, the battery geometry is resolved
into three coupled domains: a) the particle domain, b) the electrode
domain, and c) the cell domain. In the following sections, the details
about the physics represented in each level domain and the inter-do-
main coupling of the solution variables for general modeling of a
LIB will be described.
Particle domain model.— In conventional LIB designs, lithium-

hosting electrode materials are prepared as particulates with con-
trolled shape and size. Solid-phase lithium transport is one of the
rate-determining steps for overall LIB performance and is affected Figure 2. (Color online) Summary of the model solution variables in each
by the particle geometry as well as thermodynamic and kinetic prop- computational domain and the coupling variables exchanged between the ad-
erties of the materials. Using a separate coordinate system for solid- jacent length scale domains.
phase diffusion from that for other variables has been well practiced
with the so-called pseudo-2d model by Newman and others.10,11 In
the MSMD model, charge transfer kinetics and solid-phase lithium tegrity through the solid matrix. In a conventional electrode pair, a
diffusion are solved for in the particle domain. The schematic in thin polymeric porous separator is inserted in between the cathode
Fig. 2a shows the solution variables and the input and the output for and anode electrode composites to prevent an electronic short
the particle domain submodel. Field variables fed in from the between the pair of electrodes. The pore structures of the composite
higher-level electrode submodel are treated as averaged lumped val- electrodes and separator, as well as wetting of the pore surfaces,
ues in the particle domain. Those inputs from the electrode domain impact lithium ion transport through the liquid electrolyte. The elec-
submodel are liquid-phase concentration, ce, electrical potential at trode domain submodel resolves the charge balance across the com-
the negative or positive electrode, s,a or s,c, and in the liquid posite electrode pair in the solid matrices of electrode composites
phase, e, and temperature, T. This approach is reasonable where and in the liquid electrolyte and lithium-ion transport in the liquid
transport in the liquid phase is much faster than in the solid phase: electrolyte. The schematic in Fig. 2b shows the solution variables
00
e.g., De >> Ds. Transfer current density at the particle surface, in , and the submodel input and output for the electrode domain submo-
and the lithium concentration within a solid electrode particle, cs , del. Electrostatic potential along the current collectors, Uþ and U-,
are the main solution variables in the particle00 domain. Surface heat and temperature, T, are input from the cell domain submodel and
flux at the electrode-electrolyte interface, qn , including heat from treated as averaged lumped values in the electrode domain. Using
the charge transfer reaction, is a major 000heat source in this domain, the lumped value of the electrode potentials at the interface with
while other volumetric heat sources, qn , such as the heat of mix- current collectors without spatial dependence in the electrode do-
ing12,13 within a particle, may also contribute to the total heat gener- main coordinate system is reasonable because the current collector
ation. Additional complexities of particle physics, such as mechani- sheets on the boundaries of both the positive and negative electrodes
cal failure and surface kinetics, can be modeled in this domain as are electrically much more conductive than the composite electrode
necessary. layers. For the same reason, an electrode domain submodel is often
represented as a one-dimensional problem with the in-plane statisti-
Electrode domain model.— The active particles are typically cal homogeneity assumption. The main solution variables in the
mixed with a conductive agent and a polymer binder, and then electrode domain are lithium concentration in the liquid electrolyte,
coated on thin metal current collector sheets to form porous com- ce , and electric potentials in negative- and positive-biased solid mat-
posite electrodes with a good electrical network and mechanical in- rices and liquid electrolyte, s,a, s,c, and e. The volumetric
000
reaction current at the electrode composite volume, jx , is evaluated transfer reaction current at the electrode composite volume using
with averaged00
charge transfer current density over the active particle Eq. 2
surfaces, in , calculated in a lower- level hierarchy particle domain 000 00
submodel. Current density at the 00
electrode composite boundary at jx ðx; HÞ ¼ in ðx; HÞas;x [2]
the current collector interface, ix , is defined either as flux of charge
out from the electrode into the positive current collector or as the where the specific area of active interface between the electrode par-
influx of charge from the negative current 000
collector. Volumetric ticles and the electrolyte in the electrode composite volume, as,x, is
heat generation in the electrode domain, qx , includes joule heat due an electrode domain parameter. Consequently, the current density at
00
to current flow in solid composite electrodes and liquid electrolyte, the electrode composite boundary, ix , is averaged over the area of
as well as
00
heat sources
000
averaged at the lower hierarchy particle do- interface with the current collector in the electrode domain
main, qn , and qn . Heat generation due to the contact resistance Ð 00
between electrode and metal current collector foil surface can be 00 ix ðx; HÞdAx
00
considered a surface heat source term, qx , in this domain. ix ðHÞ ¼ Ax
[3]
Ax
Cell domain model.— Unit assemblies of paired electrode layers where Ax is the electrode composite current collector interface area
are stacked or wound to build prismatic or cylindrical cell devices. of the electrode domain geometry, and Ax is the electrode plate area.
In this stage, major cell design issues are related to thermal and elec- They are identical in many model00
approaches. The average elec-
trical optimization of internal cell configurations. As the cell trode plate current density, ix , is delivered to a cell domain, and
capacity and size increase, the spatial non-uniformity of the temper- then converted to a volumetric current source at the current collector
ature and the electric potentials becomes sufficiently large to cause phase of the cell composite jelly volume using Eq. 4
the performance and life of a battery to degenerate. Building a mod- 000 00
ule or a pack with multiple individual cells is another extension of jH ðHÞ ¼ ix ðHÞas;H [4]
designing a thermal and electrical configuration for a larger battery
system, often involving external controls. The schematic in Fig. 2c where the specific electrode plate area in the cell composite volume,
shows the solution variables and the submodel input and output for as,H, is a cell domain parameter. The expressions shown in Eqs. 2
the cell domain model. The spatial distribution of temperature, T, and 4 are useful to keep consistency and simplicity of formulation
and electric potential at the current collectors and other passive for coupling quantities of the current source in each domain. The
components, Uþ and U-, in a system must be resolved with the sys- coupling of the heat sources is also done in a similar manner. While
tem geometry and the boundary conditions. Therefore, they are the actual reaction current source exists only at the electrode–
solved in the cell domain to resolve macroscopic electrical and ther- electrolyte interfaces, heat release and absorption occur due to vari-
mal transport with a given electrical load and thermal ambient con- ous mechanisms12,14,15 in all length-scales. Therefore, heat sources
ditions. On the other hand, the volumetric electric current source at should be properly modeled in each hierarchical submodel.
00
Surface
000
the positive current collector phase, jH , in the cell composite vol- heat sources at electrode-electrolyte interfaces,
000
qn , and volumetric
ume, which comprises composite electrodes, separator, electrolyte, heat sources within a particle volume, qn , are averaged over the par-
and current collector foils, is evaluated using the average electrode ticle domain geometries and delivered to the electrode domain
00
plate current density, ix , passed from the electrode domain submo- submodel
000
del. The volumetric heat generation in a cell domain, qH , includes Ð 00
joule heat for carrying the electrical current in the current collector 00 A qn ðn; x; HÞdAn
phase in cell composites and in other passive components of a cell, qn ðx; HÞ ¼ n [5]
An
in addition to the contribution from the00
heat 000sources passed from the Ð 000
lower-hierarchy electrode domain, qx , and qx . 000 V qn ðn; x; HÞdVn
qn ðx; HÞ ¼ n [6]
Vn
Inter-domain coupling.— In the MSMD model framework, mul-
tiple physics models defined in the corresponding domains are where An and Vn are the electrode–electrolyte interface area and the
solved simultaneously through two-way inter-domain couplings, as volume of the particle domain geometry, respectively. In the elec-
described in Fig. 2. In general, information from a higher hierarchy trode domain, a volumetric heat source that originates from the par-
domain to a lower hierarchy domain is delivered using field varia- ticle domain is evaluated using Eq. 7
bles. When upper hierarchy domain field variables are given as input
000 00 000
to a lower hierarchy domain submodel, they are considered as aver- qx;n ðx; HÞ ¼ qn ðx; HÞas;x þ qn ðx; HÞes [7]
aged lumped values in the lower hierarchy domain. In other words,
inputs from a higher hierarchy domain do not have spatial depend- where as,x is the specific area of active interface between electrode
ence in the coordinate system of the lower hierarchy domain. On the particles and electrolyte, and es is the volume fraction of active par-
other hand, information delivery from a lower to a higher hierarchy ticles in the composite electrode volume. The volumetric heat for
domain is done through source terms. The volumetric or surface contribution from the particle domain heat sources evaluated with
sources evaluated in a lower hierarchy domain are averaged over Eq. 7 is added into the net electrode domain volumetric heat source
that domain’s geometry, eliminating the coordinate system depend- term with other heat sources, such as joule heat due to the electronic
ence before they are passed to a higher hierarchy domain. The aver- current flow in the composite electrode matrix and the ionic current
aged sources delivered to a higher hierarchy domain are then flow in the electrolyte
converted to a volumetric source term in the higher 00hierarchy sub- X 000
000 000
model. For example, the transfer current density, in , is averaged qx ðx; HÞ ¼ qx;n ðx; HÞ þ qx;k ðx; HÞ [8]
over the electrode-electrolyte interfaces in a particle domain k
Ð 00 00
00 A in ðn; x; HÞdAn
Surface
000
and volume heat sources at the electrode domain, qx and,
in ðx; HÞ ¼ n [1] qx , are averaged over the geometries of the electrode domain and
An delivered to the cell domain
where An is electrode-electrolyte interface area00 of the particle do- Ð 00
qx ðx; HÞdAx
main. The average transfer current density, in , is delivered to an 00
qx ðHÞ ¼ Ax [9]
electrode domain submodel and then converted to a volumetric Ax
the geometries of each domain, while the physics solved in the

domains are still coupled. Therefore, the rigorousness of the submo-
del solved in each domain can be independently adjusted for the
purpose of modeling. As shown in Fig. 2, information is exchanged
only between the adjacent scale domain submodels. For example, an
MSMD cell domain submodel does not directly communicate with a
particle domain submodel. This enhances the flexibility in the total
number of domains simultaneously solved in the MSMD model.
There have been efforts to solve charge transfer kinetics, particle
lithium diffusion, and transports across electrode composites in a
single computational domain to explicitly resolve the influence of
composite electrode morphology and composition.16,17 An MSMD
cell domain submodel could be linked to this type of single-domain
mesoscale geometry electrode submodel—at the expense of high
computational cost—or alternately coupled with a simple circuit
model to mimic electrode voltage-current response, maximizing
computational efficiency.
Submodel Choice for Large-Capacity Stacked Prismatic Cell

Performance Prediction
Figure 3. (Color online) Schematic description of the 20-Ah stacked pris- Macroscopic cell design features regarding the thermal and elec-
matic cell designs investigated: (a) ND cell, (b) CT cell, (c) ST cell, (d) WS
trical configuration, such as the number of unit stacks of the elec-
cell.
trode pair, area of the unit electrode stack layer, thickness of the cur-
rent collector foils, size and location of current tabs, electric bus
geometries, and external heat transfer conditions, are known to
Ð 000 greatly impact the microscopic electrochemical processes and deg-
000 Vx qx ðx; HÞdVx
qx ðHÞ ¼ [10] radation mechanisms, and, in consequence, the overall cell perform-
Vx ance and life, especially in large battery systems. Therefore, for
wide acceptance of LIBs in large-capacity applications such as
where Vx is volume of the electrode domain geometry. A cell do- hybrid electric and full electric vehicles, the need to enhance knowl-
main submodel uses these terms to evaluate the heat source from the edge of heat and electric current transport in a LIB system and their
lower hierarchical domains using Eq. 11 impacts on the performance, ageing, and safety behavior is critical.
000 00 000 In this paper, the MSMD model is employed to perform thermal and
qH;x ðHÞ ¼ qx ðHÞas;H þ qx ðHÞeasc [11] electrical design evaluations for a large-format stacked prismatic
cell. Microscopic cell design parameters, including material compo-
where as,H is the specific electrode plate area, and easc is the volume sitions, electrode loading thicknesses, and porosities, are held con-
fraction occupied by the electrode composites and the separator in stant. Rather, the impact of large-format cell design features such as
the cell composite volume. The net 000volumetric heat source at the the location and size of electrical tabs and the electrode area of the
cell domain volume is the sum of qH;x and other volumetric heat unit stack layer are varied.
sources such as electrical heating at current collector foils and other The schematic in Fig. 3 together with the data in Table I summa-
passive conductors rize the four different cell designs investigated in this study.
000 000
X 000 Because the focus of the study is to evaluate the impact of design
qH ðHÞ ¼ qH;x ðHÞ þ qH;k ðHÞ [12] features in the cell domain, we use computationally efficient submo-
k dels and solution schemes in the particle and the electrode domains.
The cell domain submodel resolves the complexity of the three-
The schematics shown in Fig. 2 summarize the model solution vari- dimensional geometry for the cell designs investigated. The submo-
ables in each computational domain and the coupling variables del chosen for the electrode domain is a one-dimensional porous
exchanged between the adjacent length-scale domains. electrode transport model. The submodel chosen for the particle do-
Flexible submodel and solver choices.— The MSMD model is a main is a spherical particle model. The temperature dependence of
generic model framework allowing the submodel and the solver in some of the physiochemical properties used in this study is consid-
each domain to be independently chosen. As long as the predefined ered using a general Arrhenius form
coupling variables are properly transferred between the submodels W
at the designated physical time, the choice of the model equations, Eact 1 1
W ¼ Wref exp [13]
geometries, spatial discretization and the solution schemes, and the R Tref T
time step size in each domain is independent of those in the other
domains. During the exchange of model inputs between submodels, where Wref is the property value defined at the reference tempera-
information regarding the geometry or the computational grid is not ture, Tref ¼ 298 K. The activation energy, EWact , determines the tem-
transferred. In this regard, the MSMD model approach decouples perature sensitivity of a general physiochemical property, W.
Table I. Description of the investigated cell form factor designs for 20-Ah stacked prismatic cell.
Case Description Lx (mm) Ly (mm) Lz (mm) Tab width (mm) Tab configuration
ND Nominal design 200 140 7.5 44 Adjacent tabs

CT Counter tab design 200 140 7.5 44 Counter tabs
ST Small tab design 200 140 7.5 20 Adjacent tabs
WS Wide stack-area design 300 140 5.0 44 Adjacent tabs
tent or on the mechanical phase of the material is not considered in

this study. Introducing the spherical coordinate system, shown in
Fig. 4a, in the particle n-domain with symmetry assumption in the
inclination and azimuth angles simplifies Eq. 17. The simplified
one-dimensional form of the equation is shown in Table II, where
n1 r. The solid phase diffusion coefficient, Ds, is treated invariant
with the r-coordinate, even though it varies with temperature; tem-
perature, T, is given a lumped value in the particle domain submodel
as are the electrolyte phase lithium concentration, ce, the solid phase
potential, s, and the electrolyte phase potential, e. The surface
Figure 4. Choices of submodel in each domain for large-format stacked
prismatic cell design evaluation study presented.
heat source at the active particle surfaces is modeled as shown in
Eq. 19 considering heat from the charge transfer reaction and the
ohmic loss at particle surface layer
Further details of the governing equations and solution schemes
used in each domain are described in the following sections. To 00 00 oU
improve computation speed, a model-reduction scheme18 is adopted to qn ¼ in s e U þ T [19]
oT
solve the particle and electrode domain submodels. This reduced-order
model describes the electrochemical/thermal governing equations as a Particle volumetric heat sources such as heat from a phase change
quasi-linear system in state-variable model (SVM) form. Appendix A or the heat of mixing are ignored in this study. The average current
describes the SVM model-reduction procedure and the numerical setup and heat sources for inter-domain coupling parameters passed to the
used in this study. Appendix B compares numerical simulation results electrode domain are simplified from Eq.1, Eqs. 5 and 6 into Eq. 20,
for the present parameters set to a higher-order solution using a com- Eqs. 21 and 22 in the submodel chosen
mercial finite-element method solver. Note that this SVM method is
not an exclusive submodel for the present MSMD model. Other possi- 00 00
ble methods for fast computation of the particle and electrode domain in ¼ in [20]
submodels include proper orthogonal decomposition,19 circuit-analog 00 00
representation,20 or empirical polarization function.21 qn ¼ qn [21]

000
Submodel choice in particle domain.— The particle domain sub- qn ¼ 0 [22]
model selected in this study solves lithium diffusion in the solid par-
ticle volume and charge-transfer kinetics at the particle surface. The Submodel choice in electrode domain.— A computationally
Butler-Volmer kinetic expression provides transfer current density efficient electrode domain submodel is a preferred choice for the
at the particle surface, where the rate of electrochemical reaction is purposes of this study. A simplified electrode domain transport
driven by the overpotential, g, which is defined as the deviation of model such as a single-particle model22,23 assuming lumped poten-
the potential difference between the solid phase and the liquid phase tials and liquid concentration has been used and performs reason-
at the reaction site from the thermodynamic equilibrium potential, U ably well for thin electrode cells in moderate charge and discharge
conditions. However, in the present work, high pulse response and
end of discharge behavior of different cell designs are of interest.
00 00 aa F ac F Therefore, the porous electrode model is adopted in the electrode
in ¼ io exp g exp g [14]
RT RT domain to resolve the charge balance in the solid and liquid phases
and conservation of lithium in the electrolyte phase. Instead, the
00
g ¼ s e in Rfilm U [15] SVM method is applied, compensating for the computational cost
for solving the relatively complex model. The computational do-
00
In Eq. 16, the exchange current density, io , is given as a function of main for this model is composed of three contiguous volumes where
both the solid phase and the electrolyte concentrations according to the solid phase and the liquid phase are treated as superimposed
continua as shown in Fig. 4b. Lithium concentration and electric
00 a a potential in the liquid electrolyte, ce and e, are evaluated in the
io ¼ ki ðce Þaa cs;max cs;e a cs;e c
aa !aa !a c continuous liquid phase in these three volumes, while negative and
00 ref ce cs;max cs;e cs;e positive electrode potentials in the composite electrodes, s,a and
¼ io [16] s,c, are solved in the solid phase of the anode and cathode electrode
cref
e cs;max cref
s;e cref
s;e
matrix, respectively.
where ki is a kinetic rate constant and aa and ac are the anodic and oðee ce Þ 1 toþ 000 ie rx toþ
cathodic transfer coefficients, respectively. In this study, the refer- ¼ rx Deff
e r x ce þ j [23]
00 ref ot F x F
ence exchange current density at 100% state of charge (SOC), io ,
is evaluated as a function of temperature using Eq. 13. The lithium rx ce nx ¼ 0 at all boundaries
concentration in the active particles is obtained using Fick’s law of 000
diffusion
rx jeff rx /e þ rx jeff
D rx ln ce þ jx ¼ 0 [24]
ocs
¼ rn Ds rn cs [17] rx e nx ¼ 0 at all boundaries
ot
000
with a surface flux boundary condition for the rate of charge transfer rx reff rx s jx ¼ 0 [25]
reaction at the surface
00
s ¼ U or Uþ at the interface with a current collector,

in rx s nx ¼ 0 at other boundaries
rn cs
An nn ¼ [18] Incorporating the in-plane statistical homogeneity assumption in
Ds F
the electrode domain, the one-dimensional forms (x1 x) of the
where nn is an outward surface normal unit vector at the particle governing equations and boundary conditions used in the submodel
surface. The dependence of lithium diffusivity on the lithium con- choice of this study are summarized in Table II.
Table II. Summary of solution variables and governing equations of the submodel choices.
Domain Solution variable Governing equation
Particle Submodel Choice: 1D spherical particle model

00 00 a a aa F ac F
in ðr ¼ Rs ; x; X; Y; ZÞ in ¼ ki ðce Þaa cs;max cs;e a cs;e c exp g exp g
RT RT

00
ocs Ds o oc oc
oc
i
;
¼ 0,
s s s
n
cs ðr; x; X; Y; ZÞ ¼ 2 r2 ¼
ot r or or or r¼0 or
r¼Rs Ds F
Electrode Submodel Choice: 1D porous electrode model

00
oðee ce Þ o o 1 toþ 000 ie otoþ oce
oce
ce ðx; X; Y; ZÞ ¼ Deff ce þ jx
¼ 0, ¼0
ot ox e
ox F F ox; ox x¼0 ox
x¼la þls þlc

o o o o 000
e ðx; X; Y; ZÞ jeff e þ jeff
D ln ce þ jx ¼ 0
ox
ox
ox ox
oe
oe
¼ 0, ¼0
ox
x¼0 ox
x¼la þls þlc

eff o 000
os;a
s;a ðx; X; Y; ZÞ o
r ox s jx ¼ 0; s;a
x¼0 ¼ U , ¼0
ox ox
x¼la

o o 000 os;c
s;c ðx; X; Y; ZÞ reff s jx ¼ 0; ¼ 0, s;c

x¼la þls þlc ¼ Uþ
ox ox ox
x¼la þls
Cell Submodel Choice: 3D Single Potential-Pair Continuum (SPPC) model

o oU o oU 000
U ðX; Y; ZÞ e r þ e r jH ¼ 0
oX oX oY oY

o oUþ o oUþ 000
Uþ ðX; Y; ZÞ eþ rþ þ e þ rþ þ jH ¼ 0
oX oX oY oY

o qcp T o oT o oT o oT 000
TðX; Y; ZÞ ¼ kp þ kp þ kt þ qH
ot oX oX oY oY oZ oZ
Ð la þls þlc 000 000

The volumetric source of the electric 000
charge for the charge00 trans- qx;n þ qx;X dx
0
fer lithium ion into the liquid phase, jx , is evaluated from in using 000
qx ¼ [29]
Eq. 2. U-, Uþ, and T, given from the cell domain, are treated as spa- la þ ls þ lc
tial invariants in the electrode domain. In the one-dimensional
model, the electronic current density at the boundary of electrode The surface heat source at the electrode domain is not considered in
composite is evaluated with Eq. 26. this study

ð la þls þlc 00
qx ¼ 0 [30]
00
eff os;c
000
ix ¼ rc
¼ jx dx
ox x¼la þls þlc la þls Submodel choice in cell domain.— For the cell domain sub-

ð la model in the present study, the Single Potential-Pair Continuum
os;a
000 (SPPC) model was developed to solve for the temperature, T, and a
¼ reff ¼ jx dx [26]
a
ox
x¼0 0
pair of electric potentials, U, and Uþ, in a three-dimensional cell
geometry. Through the statistical homogeneity assumption, the
00
The average electrode plate current density, ix , the predefined inter- SPPC model treats the cell composite jelly volume as a continuum
domain coupling term passed to the cell domain submodel, is equiv- having orthotropic thermal and electrical conductivities. Therefore,
00
alent to ix from Eq. 3 for the one-dimensional electrode model the layered geometry of the cell jelly is not necessarily resolved in a
computational mesh of the SPPC model. In typical designs, conduc-
00 00
ix ¼ ix [27] tion transport in the cell composite volume occurs with distin-
guished in-plane and transverse diffusivities. The SPPC model
00 000
The averaged heat sources, qn and qn , delivered from the particle resolves the anisotropic conduction in the cell composite volume
domain submodel are converted into a volumetric heat source in the using the conductivity tensor, ~c
000
electrode domain, qx;n , using Eq. 7. The joule heat for the electric
current flow in the presence of the potential gradient in solid matri-
cij ¼ ct cp eti etj þ cp dij [31]
ces and in the liquid electrolyte is calculated as
000
qx;X ¼ reff rs rs þ jeff re re þ jeff
D r ln ce re [28] where cp and ct are planar and transversal conductivities, respec-
000
tively, and dij is the Kronecker delta. The unit transverse direction
The averaged volumetric heat source, qx , a quantity for passing to vector is determined as a function of location in the cell composite
the cell domain submodel, is evaluated using Eq. 29 volume
et ðHÞ ¼ et1 i^1 þ et2 i^2 þ et3 i^3 [32] In this study, the SPPC model computational domain only includes
the cell composite jelly volume (i.e., complex geometries of other
where iî is the basis of H space, and eti is the corresponding compo- cell parts are neglected), so that the structured solver can be used.
nent of the transverse direction vector. In order to apply the SPPC By introducing the Cartesian (X, Y, Z) coordinate system in H-
model, the following conditions should be met in the system of space and aligning the cell-layer normal direction to the Z axis, the
interest: transverse direction vector becomes invariant over the entire compu-
tational domain, i.e., et ¼ ð0; 0; 1Þ. The reduced governing equations
i) In a finite volume of cell composite jelly in H space, et can be are summarized in Table II. The differential forms of governing
uniquely determined. equations are discretized using the finite volume method (FVM).
ii) In a finite volume of cell composite jelly in H space, U and Structured orthogonal hexahedral meshes are constructed and used
Uþ can be uniquely determined. for simulations with 22, 17, and 7 for the numbers of discretization
in the X, Y, and Z directions, respectively. The intrinsic volumetric
Aligned stack cells, which are investigated in this study, conservation in the FVM has the advantage in the solution of the
and spirally wound cells with extended foil type continuous cur- MSMD model.
rent tabs are the examples of systems where the SPPC model is
applicable. The computational domain of the SPPC model can be
divided into several zones. U is computed from charge conserva- Model Analysis and Results
tion in the negative current collector phase of the cell composite
and the negative-bias passive components outside the cell Four different stacked cell designs are numerically investigated
composite using the MSMD model setup described in Section 3. The theoreti-
cal capacity of the proposed cell designs is 20.46 Ah, based on refer-
eff 000
rH r~ rH U jH ¼ 0 [33] ence stoichiometries at 0 and 100% SOC- and the active material
content in the cells presented in Table III. However, considering ki-
while Uþ is solved in the positive current collector phase of the cell netic and transport limitations, the nominal capacity of the cells is
composite and the positive-bias passive components outside the cell regarded as 20 Ah in this study. The dimensions of the nominal
composite design (ND) cell are 200 mm in length, 140 mm in width, and 7.5
000 mm in thickness. It has 44-mm-wide terminal tabs located on the
rH r ~ eff same side of the cell, as shown in Fig. 3a. The counter-tab (CT) cell,
þ rH Uþ þ jH ¼ 0 [34]
shown in Fig. 3b, is identical to the ND cell except for the configura-
000 tion of the electrical tab, which are located on opposite ends. The
where jH is the volumetric electric charge source in the positive small-tab (ST) cell (Fig. 3c) has smaller, 20-mm-wide tabs, while
current collector phase and is evaluated with Eq. 4. Effective elec- the wide-stack (WS) cell (Fig. 3d) has a stack area 1.5 times larger,
trical conductivity tensors in Eqs. 33 and 34 are reduced from and therefore has fewer stack layers, than the ND cell. With the pro-
Eq. 31 as posed cell designs, the dependence of the performance response of
stacked cells on the location and size of the tabs and the aspect ratio
reff
ij ¼ dij e t t
i j e r
e [35] of the cell stack is explored against the reference ND cell. Constant
current discharge and hybrid pulse power characterization (HPPC)
reff t t
þ ij ¼ dij ei ej eþ rþ [36] tests are simulated to compare the capacity and rate capability of the
proposed designs. A US06 driving profile test is simulated to
where e and eþ are the volume fractions of negative and positive explore application of the proposed cell designs to a mid-size sedan
current collectors in the cell composite volume, and r and rþ are 10-mile electric range plug-in hybrid electric vehicle (PHEV10)
the electrical conductivity values of the conductor components car- energy storage system. A convective heat transfer boundary condi-
rying electronic current. If the transverse direction vector is defined tion was applied on the top face of each design using 25 W/m2K for
as a zero vector (et 0) outside the cell composite jelly, Eqs. 35 the heat transfer coefficient and 25 C as the ambient temperature in
and 36 are effective both in the cell composite volume and in other all cases, reflecting single-side cooling thermal management. In the
passive conductor volumes. Boundary conditions for Eqs. 33 and 34 present study, all three domain submodels were run with identical
are evaluated from the electrical load by which the cell is operated, time steps. The HPPC test simulation uses 100-ms fixed time steps,
such as output current, voltage, or power. Energy conservation and the other cases use 1-s time steps. Solution variables over the
yields three domains are tightly coupled through the first-order implicit
temporal discretization and Picard iteration addressing the nonli-

o qcp T nearity of the equations. The MSMD model input parameters for the
¼ rH kr ~ H T þ q000 [37] submodel choices in this study are summarized in Table III.
H
ot
Constant current discharge test simulation.— Figure 5 compares
where the thermal conductivity tensor k~ is given with Eq.
000
31. The the voltage curves of the investigated cell designs for 100A
volumetric heat source in the cell domain submodel, qH , includes (5C-rate), 60A (3C-rate), and 20A (1C-rate) constant current dis-
the heat evaluated from the electrode domain submodel and joule charge cases. During discharge, the output voltages of the four cells
heat at the passive components carrying electronic current in the show several millivolts of variation. The discharge capacities at the
cell domain 2.5 V cut-off voltage are very similar: 18.9 Ah in 5C discharge, 19.6
000 000 000 Ah in 3C discharge, and 20.2 Ah in 1C discharge. Even though sev-
qH ¼ qH;x þ qH;X eral millivolts difference in cell voltage can cause meaningful
000 ~ eff
r r H U r~ eff
rH U ~ eff rH Uþ r~eff
r þ rH Uþ
changes in battery kinetics, uncertainties from typical measurement
¼ qx easc þ þ þ errors and manufacturing variability make it difficult to distinguish
e r e þ rþ
a few millivolts discharge voltage variability among the different
[38] designs from experimental variability. The apparent cell output volt-
age does not seem to be affected significantly by the design changes
The cell output current Io is given as between the comparable stacked cells. However, the model predicts
ð that the internal cell kinetics, which is not easily measured, is quite
000
Io ¼ jH dVH [39] different among the cells and closely follows the thermal and elec-
VH trical configurations of the cell designs.
Table III. Summary of model parameters in the submodel choices.
Domain Parameter Value/Model
Particle LixC6 Liy(NCA)O2

Ref # Maximum Li capacity, cs,max (mol m3) 2.87 104 4.90 104
Characteristic diffusion length, Rs (m) 3es/as 3es/as
Stoichiometry at 0% SOC, x0%, y0% 0.0712 0.98
Stoichiometry at 100% SOC, x100%, y100% 0.63 0.41
[27],[25] Reference exchange current density at 100% 36.0 4.0
SOC, io’’ref[(A m2)
- activation energy, Eiact
o
(J/mol) 3.0104 3.0 104
Charge-transfer coefficients, aa, ac 0.5, 0.5 0.5, 0.5
[26],[10] Film resistance, Rfilm (X m2) 0.023 0.015
[26],[10] Solid diffusion coefficient, Ds (m2 s1) 9.010-14 3 1015
- activation energy, ED s
act (J/mol) 4.0103 10
2.0 4
[26] Negative electrode, U- (V) x 0:286

U ðxÞ ¼ 0:124 þ 1:5 expð70xÞ 0:0351 tanh
0:083

x 0:9 x 0:99
0:0045 tanh 0:035 tanh
0:119 0:05

x 0:5 x 0:194
0:0147 tanh 0:102 tanh
0:034 0:142

x 0:98 x 0:124
0:022 tanh 0:011 tanh
0:0164 0:0226

x 0:105
þ 0:0155 tanh
0:029
Fit to [24] Positive electrode, Uþ (V) Uþ ð xÞ ¼ 1:638x10 2:222x9 þ 15:056x8 23:488x7 þ 81:246x6
344:566x5 þ 621:3475x4 554:774x3 þ 264:427x2

66:3691x þ 11:8058 0:61386 exp 5:8201x136:4
Electrode Negative electrode composite Separator Positive electrode composite

Ref # Thickness, la,ls, lc (m) 70.0 106 25 106 50.0 106
Thickness unit stack, lasc (m) laþ lsþ lc
[25],[24] Volume fraction inert, ef 0.09 0.6 0.19
Volume fraction electrolyte, ee 0.4 0.4 0.4
Volume fraction active material, es 0.51 — 0.41
Specific active surface area, as,x (m2 m3) 3.010 106 — 0.753 106
[26],[24] Solid electronic conductivity, ra,, rc (S m1) 100.0 — 10
Bruggeman tortuosity exponent, p 2.0 2.0 2.0
Electrolyte concentration, ce (mol m3) 1.2 103
[25] Electrolyte Liþ diffusion coefficient, De ¼ 5:84 107 exp½2870=Tðce =1000Þ2 33:9 107 exp½2920=Tðce =1000Þ
De (m2 s1) þ 129 107 exp½3200=T
[25] Electrolyte ionic conductivity, j (S m1)
j ¼ 3:45 exp½798=Tðc=1000Þ3 48:5 exp½1080=Tðc=1000Þ2
þ 244 exp½1440=Tðc=1000Þ
Effective solid phase conductivity, resp
reff (S m1)
Effective liquid phase diffusion coefficient, Deeep
Deeff (m2 s1)
Effective liquid phase ionic conductivity, jeep
jeff (S m1)
Effective liquid phase diffusional ionic jeff
D ¼
2RTjeff 0
F ðtþ 1Þ 1 þ dd ln f6
ln ce
conductivity, jeff
D (S m )
1
[25] Liþ transference number, toþ t0þ ¼ 0:000267 exp½883=Tðce =1000Þ2 þ 0:00309 exp½653=Tðce =1000Þ
þ 0:517 exp½49:6=T
Thermodynamic factor, o ln f6 =o ln ce 0
Cell Negative current collector Positive current collector

Thickness, d, dþ (m) 10.0106 15.0 106
Specific electrode plate area, as,H (m2 m3) (lascþ0.5dþ0.5dþ)1
Volume fraction, e, eþ 0.5d as,H 0.5dþ as,H
Conductivity, r, rþ (S m1) 59.6 106 37.8 106
Electrode plate area, AH,p (m2) 1.33
Volume, cell composite, VH,cc (m3) AH,p/as,H
Volumetric heat capacity, cell composite, 2.04 106
qcp, (J K1 m3)
Planar thermal conductivity, cell composite, 27
kp (W m1 K1)
Transversal thermal conductivity, cell 0.8
composite, kt (W m1 K1)
Figure 5. (Color online) Discharge voltage comparison among the investi-

gated cell designs for 100A (5C), 60A (3C), and 20A (1C) constant current
discharge events.
Figure 6 shows the contours of electrode plate current density, i00x ,

at the cell composite volume near the bottom plane of the cells after Figure 7. (Color online) Contour of electrode plate SOC at the cell compos-
6 min of 5C discharge. An electric charge capacity of 10 Ah was ite volume near bottom plane of the cells after 6 min of 5C discharge: (a) ND
discharged from each cell, and the average electrode plate current cell, (b) CT cell, (c) ST cell, (d) WS cell.
density is constant at 75 A/m2. Electrical current in the current col-
lector foils converges to or diverges from the tabs of the cells. ND cell except that even higher electrode plate current densities
Therefore, a fast electrostatic potential change happens in the cell appear near the tabs. The most uneven kinetics is observed in the
composites near the tabs, causing locally larger deviations from the WS cell design, shown in Fig. 6d. The WS cell is 1.5 times wider in
thermodynamic equilibrium. In consequence, the cell composites the stack area than the ND cell; therefore, each current collector
nearest the tabs are preferentially discharged initially. In addition, sheet carries a proportionally larger electric current for a longer dis-
higher temperatures for higher currents can further energize the tance. This results in an uneven electric potential field along the cur-
local transfer reaction. This positive feedback promoting non-uni- rent collectors and uneven transfer reaction over a cell composite
form discharge reaction over a cell is limited by thermodynamic volume.
equilibrium shifts at the reaction sites. As inferred from Eq. 15, During discharge of the cells, a cell-internal SOC imbalance
steep changes in the open circuit potential, U, with the lithium con- occurs as a result of non-uniform discharge in the investigated cells.
tent help to mitigate the non-uniformity caused by the thermal-elec- The contours of the electrode plate SOC at the cell composite vol-
trical imbalance. In the ND cell shown in Fig. 6a, the electrode plate ume near the bottom plane of the cells after 6 min of 5C discharge
current density is larger near the tabs. The CT cell achieves a more are presented in Fig. 7. Because cell degradation involved with lith-
uniform electric potential difference across the positive and negative ium loss or active site loss is not considered in this model study, the
current collector foils, and subsequently the most uniform distribu- mean SOC of the electrode plate is directly determined from the
tion of electrode plate current density among the designs can be stoichiometry numbers averaged over particles and electrode com-
compared, as seen in Fig. 6b. The electrode plate current density posites. The evolution of the imbalance in the electrode plate SOC
field in the ST cell, shown in Fig. 6c, is very similar to that of the within the cell during 5C discharge in each cell design is plotted in
Fig. 8a. The internal deviation of the SOC of the simulated cells
increases until about half of the cell capacity is discharged, then it
starts to decrease and quickly converges at the end of discharge with
sharp drops. This behavior can be explained with the voltage charac-
teristics of the cell. Figure 8b shows dQ/dV, which is an inverse of
the voltage slope calculated from the 5C discharge curves shown in
Fig. 5. The curves shown in Fig. 8b mainly represent the combined
Figure 8. (Color online) (a) Instantaneous maximum difference of electrode

Figure 6. (Color online) Contour of electrode plate current density at the plate SOC in the cells simulated during 5C constant current discharge, (b)
cell composite volume near bottom plane of the cells after 6 min of 5C dis- Inverse of discharge voltage slope of the cells simulated during 5C constant
charge: (a) ND cell, (b) CT cell, (c) ST cell, (d) WS cell. current discharge.
surfaces of each cell are presented to show details of the spatial tem-
perature imbalance at the end of discharge. Due to preferential
kinetics and electric current convergence, a higher temperature is
observed near the tabs in all cell designs. Unlike the other designs,
the tabs of the CT cell are not co-located on the same end of the
cell. So, the CT cell, as shown in Fig. 10b, has the most uniform
temperature distribution among the compared designs. Its main tem-
perature gradient exists in the normal direction to the stack plate
with the lowest temperature at the top surface, which is cooled by
ambient coolant. The spatial temperature profile of the ST cell,
shown in Fig. 10c, appears similar to that of the ND cell because of
a similar distribution of kinetics over the electrode plates as implied
by the electrode plate current density distribution presented in
Fig. 6. The peak temperature, however, is higher near the smaller-
sized tabs. Thanks to the larger surface area for cooling, the average
temperature at the end of discharge of the WS cell, shown in Fig. 10d,
is lower by a few degrees Celsius than those for the other designs;
however, the difference in the internal temperature in the WS cell is
still high among the cells compared. The discharge efficiency of each
cell design is evaluated using heat generated and electric energy out-
put during discharge and is summarized in Table IV.
Figure 11 shows the spatial variation000of the electrode-domain av-
erage volumetric heat generation rate, qx , which is evaluated in this
study using Eq. 29 from the electrode domain submodel and appears
in the first term on the right-hand side of Eq. 38 evaluating the
source term for the energy conservation equation solved in the cell
domain submodel. The results are shown at the cell composite vol-
Figure 9. (Color online) (a) Net heat generation rate of the cells simulated ume near the cell bottom plane after 6 min of 5C discharge. This av-
during 5C constant current discharge, (b) Comparison of the evolution of av-
erage temperature (solid) with maximum and minimum temperatures (dotted)
erage quantity over the electrode domain volume includes heat from
of the CT cell against those of the ND cell during 5C constant current dis- the transfer reaction and ohmic loss for charge transport under
charge, (c) Same for the ST cell, (d) Same for the WS cell. electric fields in the cathode and anode electrode 000
composite
matrices and in the liquid electrolyte. Therefore, qx has a close corre-
lation with the electrode plate current density,
000
i00x , shown in Fig. 6. The
effect from the open circuit potentials of the cathode and the anode cell composite volume heat source, qH , calculated with Eq. 38,
materials of the cell. The maxima of the SOC imbalance in the includes joule heat in the current collector000phase of the cell composite
middle of the discharge of the simulated cells correspond to the volume on top of the contribution from qx . Joule heat from electrical
maximum of dQ/dV at around 10-Ah discharge. Near the end of dis- heating in the current collector foils contributes a relatively small
charge, the SOC distribution in the cells quickly converges because amount, just 5–10% of total heat generation in the simulated cell
of the large slope of the voltage curve. The resemblance of these designs. However, depending on the internal electrical path design of000 a
two plots implies that cycling a battery along a slowly varying volt- cell, this heat is highly localized, causing spatial non-uniformity in qH ,
age plateau can enhance non-uniformity of material use in a cell. as seen in Fig. 12.
Increasing a voltage slope by modifying the thermodynamic charac-
teristics of the electrode materials for a better balanced use of a cell Hybrid pulse power characterization test simulation.— The
may require considerable effort. Alternately, improving the electri- pulse responses are compared through the HPPC test simulations for
cal configuration of a cell can greatly lessen the cell use imbalance, the cell designs examined. Figure 13 presents the HPPC voltage
as shown in Fig. 8a. In the WS cell, the difference in SOC reaches responses of the cells at 20% SOC. The HPPC profile consists of a
2.89% during a constant current discharge at 5C, while the SOC dif- 10-s duration 5C discharge pulse, a 40-s rest period, and a 10-s
ference of the CT cell only reaches 0.56%. 3.75C charge pulse. The area-specific resistances for the electrode
Heat generation rate during 5C discharge for each cell is plotted plate are evaluated from the voltage curves and presented in the fig-
in Fig. 9a. The average temperature evolutions of the CT, ST and ure. The “lumped” cell, reasonably applicable to small cells, plotted
WS designs are presented with minimum and maximum cell internal in Fig. 13 assumes that the current collectors carry electric current
temperature range bounds, compared to the temperature response of without resistance and that heat is transferred faster inside the cell
the ND cell in Figs. 9b, 9c, and 9d. The average temperature evolu- compared to the external heat exchange rate, so that the entire elec-
tions of the CT cell and the ST cell are very similar to that of the trode sandwich of a cell is considered as being operated with identi-
ND cell, since these three designs have similar heat generation cal potential difference at the same temperature. Therefore, the dif-
amounts and heat transfer conditions. However, the cell internal ferences between the HPPC pulse resistance of the lumped cell and
temperature range is narrower in the CT cell and wider in the ST those of the other three-dimensional cells (i.e., ND, CT, ST, and
cell as compared to the ND cell. The WS cell shows a distinct ther- WS) originate from non-ideal electrical and thermal transport. For
mal behavior. It generates higher heat during discharge, but ends up the stacked cells simulated in this study, the major portion of the
with a lower average cell temperature at the end of discharge. In the pulse resistance increase from the lumped cell comes from ohmic
initial stage of discharge, when heat generation dominates cell heat- resistance for current transport through the current collectors. The
ing behavior, the maximum temperature increases faster in the WS insets in Fig. 13 are magnified views of the cell output voltage
cell than in the ND cell, and average temperatures evolve in a simi- behavior during relaxation right after the discharge pulse. The
lar fashion in both designs. But as the cells heat up, the impact of lumped cell shows several millivolts higher initial relaxation voltage
heat transfer becomes significant. Since the WS cell has a 1.5 times than the other three-dimensional cells. The voltage curves merge in
larger cooling surface and a shorter thermal diffusion distance in the the later stages of relaxation. In the lumped cell model, relaxation
normal direction to the stack layer, the enhanced heat rejection lim- resolves lithium diffusion within the particle and redistribution of
its the temperature increase of the WS cell during the later stage of lithium through the depth of each electrode composite plate. In the
discharge. In Fig. 10, temperature contours at nine cross-sectioned three-dimensional cells, the 10-s discharge establishes an uneven
Figure 10. (Color online) Contours of temperature at nine cross-sectioned surfaces in cell composite volume at the end of 5C constant current discharge: (a)
ND cell, (b) CT cell, (c) ST cell, (d) WS cell. (Dimensions in Z direction of the contour surfaces are exaggerated for clear view of quantity variation in Z
direction.)
SOC distribution across the electrode plates. Therefore, three- repetition of an aggressive vehicle speed profile, known as the US06
dimensional cell models resolve an additional relaxation process not cycle, to determine the power demand for the vehicle’s battery. The
captured in the lumped cell model; i.e., lithium redistribution simulated PHEV10 vehicle consumes battery energy during charge-
between the counter electrode composites accompanying local ion depleting (CD) mode for the initial 16 km (10 mile) of driving, and
current through the separator. Figure 14 presents the contours of
electrode plate current density 1 s after the end of discharge pulse,
showing local charging and discharging current driven by in-plane
SOC imbalance. The model predicts sub-millivolt output voltage
differences among the initial relaxation voltages of the cell designs
compared. The more uneven in-plane SOC distribution results in
lower initial voltage relaxation following interruption of the dis-
charge pulse current.
Vehicle driving test simulation.— Standard cell characterization

tests such as the constant current discharge test and the HPPC test
provide useful information about the cell’s electrical-thermal per-
formance characteristics. The design of a cell, however, must be
evaluated with application-specific use scenarios as well because
the response of a battery system is largely affected by the attributes
of the application and the operation strategies. The cell designs
investigated here are examined for use in a battery system for a
mid-size PHEV10 sedan. Vehicle simulation was conducted over a
Table IV. Cell efficiency during constant current discharge.
Discharge Rate ND (%) CT (%) ST (%) WS (%)

Figure 11. (Color online) Contour of electrode plate (electrode-domain-av-
5C 93.74 93.78 93.64 93.43 erage) volumetric heat generation rate at the cell composite near bottom
3C 96.23 96.26 96.16 96.04 plane of the cells after 6 min of 5C discharge: (a) ND cell, (b) CT cell, (c)
1C 98.63 98.64 98.62 98.58 ST cell, (d) WS cell.
Figure 12. (Color online) Contour of net volumetric heat generation rate at Figure 14. (Color online) Contour of electrode plate current density at the
the cell composite volume near bottom plane of the cells after 6 min of 5C cell composite volume near bottom plane of the cells at 1 s after the HPPC
discharge: (a) ND cell, (b) CT cell, (c) ST cell, (d) WS cell. discharge pulse: (a) ND cell, (b) CT cell, (c) ST cell, (d) WS cell.
subsequent cycling occurs in the charge-sustaining (CS) hybrid through the close interaction among the various length-scale physics
drive mode maintaining a steady battery charge level. Figure 15 and designs from material properties to system control.
presents the battery power profile, which is scaled for an individual Temperature control is especially important in LIB vehicle appli-
20-Ah cell in the pack and used as a cell model input for electric cations to extend the battery life while maximizing the electric per-
load profile. During CD mode driving, which displaces petroleum formance of a vehicle. To prevent rapid degradation, excursions of
use in the vehicle, about 60% of the charge capacity of the battery is the battery temperature to a high temperature must be limited. At
consumed, and then the battery is cycled at around 20% SOC in CS the same time, the battery temperature should be kept in a narrow
mode driving. As shown in Fig. 16a, the evolutions of the average range across the system to avoid excessive non-uniform kinetics.
SOC of the ND, CT, ST, and WS cells over a 15-min vehicle drive Limiting cell-to-cell and cell-internal temperature variation is more
are quite similar. However, the imbalance of the electrode SOC critical in high-voltage battery systems where a large number of
within each cell, shown in Fig. 16b, is greatly affected by the cell cells are connected in series. The thermal response of the cell
design. In all the designs investigated, the maximum discrepancy in designs investigated in the PHEV10 US06 driving simulations are
SOC occurs at around 5 min, where the average cell SOCs corre- compared for average temperature, shown in Fig. 17a, maximum
spond to the small voltage slope in the middle section of the voltage temperature, shown in Fig. 17b, and internal temperature difference,
curve, and the cells run on continual high-rate discharge pulses. The shown in Fig. 17c. Cumulative heat generation and heat transfer to
model results indicate that the cell response, such as SOC imbalance ambient from each cell are plotted in Fig. 17d. The WS cell gener-
implying non-uniform cycling of cell materials, is determined ates higher heat than the other cell designs, but it also rejects heat to
the ambient environment at a much faster rate. The larger cooling
surface area of the WS cell brings the advantage of a lower average
cell temperature over the other three designs. The average tempera-
tures of the other three cells behave similarly. However, in terms of
maximum temperature and internal temperature imbalance, each
Figure 15. (Color online) Battery power demand profile produced from ve-
hicle simulation a US06 driving cycle for mid-size sedan PHEV10, scaled
for an individual 20-Ah cell in the vehicle battery pack. Aggressive accelera-
Figure 13. (Color online) Comparison of the voltage responses of the simu- tion and high driving speed characteristics of the US06 cycle result in high
lated cell designs at 20% SOC for the HPPC pulse profile consisting of a 10 s heat generation rates for the battery. The above power profile has an average
duration 5C discharge pulse and a 10 s duration 3.75C charge pulse with 40 s C-rate of about 2.5 and an RMS C-rate of about 5.0 for the cell designs
rest period between the pulses. compared.
Figure 16. (Color online) (a) Average SOC evolution of the cells simulated
during 15-min PHEV10 drive with the US06 cycle, (b) Instantaneous maxi-
mum difference of electrode plate SOC in the cells simulated during 15-min
PHEV10 drive with the US06 cycle.
design behaves differently. Increasing the electrode stack-area with-

out thickening the current collector foils, as is the case with the WS
cell, causes a larger electrical current to converge in the current col- Figure 18. (Color online) Contour of electrode plate ampere-hour through-
lectors toward the cell’s electrical tabs, and consequently energizes put at the cell composite volume near bottom plane of the cells during 15
min PHEV10 drive with the US06 cycle: (a) ND cell, (b) CT cell, (c) ST
local charge transfer kinetics and generates more heat near the tabs. cell, (d) WS cell.
As a result, the maximum local temperature of the WS cell is high-
est among the compared cells during the most of CD mode driving.
While the average temperature increase from the initial cell temper- Figure 18 shows the contours of the electrode plate area-specific
ature is less than 20 C, the WS cell shows excessive internal tem- ampere-hour throughput in the simulated cells. The absolute value
perature differences that reach up to about 10 C, which would be of charging and discharging electrode plate current density is inte-
unacceptable in the practice of vehicle battery system integrators. grated over time during the 15-min PHEV10 drive, revealing spatial
Therefore, in spite of its large stack plate area available for better variation of the cumulative electrochemical cycling over the cell
cooling, the WS cell is not the best thermal design for use in the composite volume. In general, cell composites near the tabs are
PHEV10 application. However, it should be noted that the thermal preferentially cycled in all designs, but the unevenness of electrode
imbalance can be alleviated in lower power applications or with cycling is also greatly affected by the cells’ electrical-thermal con-
more precise thermal management. To achieve a better-performing figurations. The average values of ampere-hour throughput per elec-
thermal design and management strategy, the thermal behavior of trode plate area are similar across the four cell designs: 13.12,
LIBs should be well understood, not only the characteristics of a 13.11, 13.15, and 13.20 Ah/m2 for the ND, CT, ST, and WS cells,
cell but also the characteristics of its application. respectively. However, the relative magnitudes of their internal vari-
ation compared to the average throughputs are significantly differ-
ent. Ampere-hour throughput imbalances are 6.0, 2.5, 6.9, and
12.7% for the ND, CT, ST, and WS cells, respectively. Non-uniform
cycling of a cell is expected to bring subsequent effects in long-term
performance degradation of a LIB system. Therefore, the impact of
the electrical and thermal design of a battery should be adequately
considered in predicting the life of large battery systems. A study on
large-format battery degradation using the MSMD modularized
multi-physics LIB model framework is ongoing.5
Conclusions
To enhance the understanding of the interplay among the physics
occurring in LIB systems at various length scales, a modularized
multiscale model framework, the MSMD model, was developed.
The MSMD model introduces multiple computational domains for
corresponding length scale physics. While the model decouples sub-
model geometries through the statistical homogeneity assumption, it
still couples the physics between the domains using the predefined
inter-domain information exchange. The MSMD model selectively
enhances spatial resolution for the physics taking place at smaller
characteristic length scales, achieving high computational efficiency
compared to a single domain model approach. Thanks to its modu-
larized hierarchical architecture, the MSMD model provides a flexi-
ble and expandable framework facilitating multiphysics LIB model-
ing with various levels of physical and computational complexities.
In this study, the MSMD model is applied to evaluate the thermal
Figure 17. (Color online) Comparison of thermal response of the investi- and electrical design of large-format stacked prismatic LIB cells.
gated cell designs from the PHEV10 US06 driving simulations: (a) for aver- Four different cell designs, ND, CT, ST, and WS, are investigated to
age temperature, (b) for maximum temperature, (c) for internal temperature evaluate the impacts of tab configuration and size and cell stack as-
difference, (d) for cumulative heat generation and heat transfer to ambient. pect ratio for identical electrode-level designs. Apparent overall cell
responses such as cell output voltage, which are directly measurable A.2 Frequency submodel in the particle domain.— Analytical Laplace transfer
with typical experiments, did not show great variation among the functions are available to describe the impedance due to lithium intercalation in active
compared cell designs, because the cell designs simulated here are material particles, that is the perturbation of the lithium surface concentration for a per-
turbation in charge transfer current. For a spherical particle, that solid-state diffusion
already fairly optimized. However, the model results revealed that
impedance is Ref. 30
the cell internal battery kinetics is significantly influenced by the cs;e ðsÞ 1 Rs tanhðbÞ
macroscopic cell design for electrical current and heat transport. 00 ¼ [A-5]
if ðsÞ F Ds tanhðbÞ b
The thermal, electrical, and electrochemical behaviors of LIB sys-
tems, for example, non-uniform electrochemical cycling over a pffiffiffiffiffiffiffiffiffiffi
where b ¼ Rs s=Ds . For linear charge transfer kinetics at the particle surface, the But-
cell composite volume and subsequent internal SOC imbalances, ler-Volmer equation reduces to
are found to be affected by the complex interaction among the
physics at varied length scales from thermodynamics to system og
RT
Rct ¼ 00
¼ [A-6]
control. oin
00 i00o Fðaa þ ac Þ
in ¼0
Acknowledgments
A.3 Frequency submodel in the electrode domain.— With the assumption of
The authors gratefully acknowledge David Howell, Brian Cun- uniform electrolyte concentration across each electrode, analytical transfer functions
ningham, and the U.S. DOE Office of Vehicle Technologies Energy 000
are available to describe the perturbation of electrochemical field variables jx and cs,e
00
Storage Program for funding and support and Jeffrey Gonder of for a perturbation in applied current ix . Modify the dimensionless impedance variable v
NREL for generating the vehicle application power profile. from Ong and Newman31 to include solid-state diffusion impedance
!!1
1 2
oU cs;e ðsÞ
Appendix A: State Variable Representation of a mðsÞ ¼ d 1
jeff þ r1eff 2 Rct þ 00 [A-7]
ocs in ðsÞ
1-Dimensional Porous Electrode Model
A reduced-order representation of the 1-dimensional electrochemical model of and define the dimensionless electrode position z ¼ x/l, where z ¼ 0 is the current collec-
Doyle and Newman1 improves the computational speed of the present MSMD model tor interface and z ¼ 1 is the separator interface. Following the derivation,18 the transfer
by a factor of 100 to 1,000, depending on the chosen geometry. This appendix summa- functions are
rizes the reduction method18 used here. The governing equations are treated as a quasi-
000
linear system. Nonlinearities are approximated by interpolating between reduced local- jx ðz; sÞ 1 1 mðsÞ eff
¼ djeff þreff j cosh½vðsÞðz 1Þ þ reff cosh½mðsÞðzÞ [A-8]
linear models at various electrode-surface stoichiometries and temperatures. The ix00 ðsÞ sinh mðsÞ
approximation generally works well in practice but should be verified for each new
000
electrochemical model parameter set as in Table III. The quasi-linear treatment loses cs;e ðz; sÞ 1 jx ðz; sÞ cs;e ðsÞ
¼ 00 [A-9]
validity, for example, when severe spatial nonlinearities arise within the electrode sand- ix00 ðsÞ as ix00 ðsÞ in ðsÞ
wich, such as in the case of electrolyte depletion.18
Equations A-8 and A-9 are written for the negative electrode. For the positive electrode,
A.1 Model order reduction.— The reduction procedure follows Section 3.4 of multiply the right-hand sides of the equations by 1.
Ref. 28. High-order frequency model simulations are run to determine the output Analytical transfer functions for e and ce are unduly cumbersome. A numerical
000
response of electrochemical field variables jx , cs,e, e and ce to a small input perturba- approach is taken instead. Spatial discretization of Eq. 23 followed by Laplace transfor-
00

tion in the applied current ix . At discrete spatial locations across the electrode sand- mation yields the numerical transfer matrix
wich, each field variable is organized into an output vector, y. Applied current, a scalar
000
value, is model input u. Output/input transfer functions are constructed as yðsÞ=uðsÞ, ce ðsÞ j ðsÞ
¼ ðKce þ sMce Þ1 Fce x00 [A-10]
where s is the Laplace variable. The complex frequency response is calculated by sub- ix00 ðsÞ ix ðsÞ
stituting s ¼ jx where j is the square root of 1. For a full-order transfer function,
yðsÞ=uðsÞ, its reduced-order counterpart is defined as In Eq. A-10, Ki, Mi and Fi are the stiffness, mass, and forcing matrices defined by the
000
finite element method, and ce ðsÞ and j x ðsÞ are vectors representing field variables
000
y ðsÞ Xn
rk s ce ðx; sÞ and jx ðx; sÞ at discrete node points xi. Similar treatment of Eq. 24 yields the
¼zþ [A-1] transfer matrix
uðsÞ k¼1
s kk
000
!
/e ðsÞ ce ðsÞ j ðsÞ
00 ¼ ðKje Þ1 KjD 00 þ Fe x00 [A-11]
with steady-state vector z obtained from the full-order model as z ¼ lims!0 yðsÞ=uðsÞ, ix ðsÞ e ix ðsÞ ix ðsÞ
and eigenvalues kk and residue vectors rk numerically generated by minimizing the cost
function A.4 Reduced-order submodel in the electrode domain.— Applying the reduc-
tion procedure from Section A.1 to transfer functions Eqs. A-8, A-9, and A-11 yields
000
m X
X n

reduced-order state variable models for outputs cs;e ðx; tÞ, jx ðx; tÞ, and e ðx; tÞas a func-
J¼
Re y ðjxk Þ y ðjxk Þ
2 þ
Im y ðjxk Þ y ðjxk Þ
2 [A-2] 00
tion of input ix ðtÞ. Note that these reduced models are in the time domain in SVM
i i i i
k¼1 i¼1
form. For a given applied current, the voltage drop across the 1-dimensional electrode
sandwich with thickness L ¼ la þ ls þ lc is thus approximated as
across the frequency range x [ [0, 2pfc]. The cutoff frequency, fc, is chosen to be
slightly faster than the smallest time step desired for the final time-domain model. In s;c ðL; tÞ s;a ð0; tÞ ¼ e ðL; tÞ e ð0; tÞ þ Uþ cs;e ðL; tÞ U cs;e ð0; tÞ
this manner, fast dynamics such as double-layer capacitance and electrode film trans- 000 000
port, are automatically captured in the reduced model with steady-state representations. þ g jx ðL; tÞ g jx ð0; tÞ [A-12]
A time-domain representation of the reduced frequency model in state variable
form29 is
Appendix B: SVM Performance Comparison
_ ¼ AxðtÞ þ BuðtÞ
xðtÞ
y ðtÞ ¼ CxðtÞ þ DuðtÞ þ y0 [A-3] The SVM that serves as a reduced-order 1-dimensional porous electrode model is cre-
ated using the procedure in Appendix A using the electrode and particle domain submo-
where del parameters in Table III. Those model parameters are chosen to represent a moderate
power cell for PHEV application. The model reduction procedure, minimization of Eq.
A ¼ diag½k1 kn ; B ¼ ½1 1T A-2, is used to create local linear models for discrete values of temperature and stoichi-
" # ometry, the latter non-evenly spaced to capture features of each electrodes’ open-circuit
Xn
C ¼ ½r1 k1 rn kn ; D¼ zþ rk [A-4] potential curve. The model order, the value n in Eq. A-1, is chosen such that reduced-
k¼1 order models closely match full-order transfer functions from 0 to 10 Hz. The present
SVM uses a third-order model to approximate negative electrode dynamics (Eqs. A-8
and static constant y0 gives output y* the proper value at the linearization point. and A-9), a third-order model for positive electrode dynamics (Eqs. A-8 and A-9), and
the two models’ prediction of positive surface stoichiometry at the current collector are
responsible for the end-of-discharge model error as small differences in stoichiometry
cause large differences in voltage in this region of positive electrode operation.
In Ref. 18, a high-power HEV cell with graphite/nickel-cobalt-aluminum chemistry
was considered. Similar to that work, the present SVM results compare sufficiently well
with the high-order model to serve as a surrogate porous electrode model for numerical
studies of PHEV cell design. A deficiency of the SVM, however, is its linear treatment
of electrolyte transport. Figure B2 compares distributions of electrolyte-phase concen-
tration and potential between the two models at various times during the 4C discharge.
Model agreement is good as long as perturbations in electrolyte salt concentration are
small, e.g., for times of 50 s and less in Fig. B2. Later during the 4C discharge, the elec-
trolyte salt concentration gradient grows large enough that non-linear electrolyte trans-
port becomes important. At end-of-discharge, the model mismatch in the electrolyte
phase potential is 4 mV. Future extensions to the SVM are desired to better accommo-
date nonlinear electrolyte transport and electrolyte depletion.
References
1. M. Doyle, T. Fuller, and J. Newman, J. Electrochem. Soc., 140, 6 (1993).
Figure B1 (Color online) Comparison of constant current discharge voltage 2. G.-H. Kim, K. A. Smith, and A. Pesaran, Paper 262 presented at The Electrochemi-
predicted by reduced-order SVM (lines) and high-order COMSOL model cal Society Meeting Abstracts, Washington, DC, Oct 7–12, 2007.
(symbols). 3. G.-H. Kim and K. A. Smith, Paper 1295 presented at The Electrochemical Society
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Meeting Abstracts, San Francisco, CA, May 24–29, 2009.
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cal Society Meeting Abstracts, Vancouver, Canada, April 29, 2010.
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Electrochem. Soc., 152, A255 (2005).
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(2007).
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(2009).
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Figure B2 (Color online) Comparisonof electrolyte distributions predicted 156, 620 (2006).
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by reduced-order SVM (lines) and high-order COMSOL model (symbols);
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(a) electrolyte salt concentration, (b) electrolyte phase potential. 24. P. Albertus, J. Christensen, and J. Newman, J. Electrochem. Soc., 156, A606
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Multi-Domain Modeling of Lithium-Ion Batteries Encompassing Multi-Physics in Varied Length Scales

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Journal of The Electrochemical Society, 158 (8) A955-A969 (2011) A955

Multi-Domain Modeling of Lithium-Ion Batteries Encompassing

Figure 1. (Color online) Conceptual diagram for the multi-scale multi-do-

well suited for multi-physics investigations as one can easily add

Multiscale model for a lithium-ion battery.— To model the per-

Particle domain model.— In conventional LIB designs, lithium-

the geometries of each domain, while the physics solved in the

Submodel Choice for Large-Capacity Stacked Prismatic Cell

ND Nominal design 200 140 7.5 44 Adjacent tabs

tent or on the mechanical phase of the material is not considered in

representation,20 or empirical polarization function.21 qn ¼ qn [21]

Domain Solution variable Governing equation

Particle Submodel Choice: 1D spherical particle model

Electrode Submodel Choice: 1D porous electrode model

s;c ðx; X; Y; ZÞ reff s jx ¼ 0; ¼ 0, s;c

Cell Submodel Choice: 3D Single Potential-Pair Continuum (SPPC) model

Ð la þls þlc 000 000

Table III. Summary of model parameters in the submodel choices.

Domain Parameter Value/Model

Particle LixC6 Liy(NCA)O2

[26] Negative electrode, U- (V) x 0:286

Electrode Negative electrode composite Separator Positive electrode composite

Cell Negative current collector Positive current collector

Figure 5. (Color online) Discharge voltage comparison among the investi-

Figure 6 shows the contours of electrode plate current density, i00x ,

Figure 8. (Color online) (a) Instantaneous maximum difference of electrode

Vehicle driving test simulation.— Standard cell characterization

Table IV. Cell efficiency during constant current discharge.

Discharge Rate ND (%) CT (%) ST (%) WS (%)

design behaves differently. Increasing the electrode stack-area with-

physics at varied length scales from thermodynamics to system og

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