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ECS Transactions, 64 (33) 1-14 (2015)

10.1149/06433.0001ecst ©The Electrochemical Society

Physics-Based CFD Simulation of Lithium-ion


Battery under the FUDS Driving Cycle

Genong Li and Shaoping Li


Ansys Inc., 10 Cavendish Court, Lebanon, NH 03766, USA

The physics-based electrochemical model, Newman’s pseudo-2D


(P2D) porous electrode model, has been widely accepted in the
study of lithium-ion batteries. However, the model is built on the
electrode scale. There are two challenges to apply such models
in the electrochemical-thermal coupled battery simulation. The
first one is how to use such electrode-scale model in the large
scale simulation (battery dimension scale). The other one is how
to make the physics-based model cost-efficient in a CFD simula-
tion. In this paper, the multi-scale multi-dimensional approach
(MSMD) is used to address the first technical issue and a linear
approximation for source terms is used to address the second is-
sue. As a result, Newman’s P2D model can be used to simulate
a lithium-ion battery’s behavior under a real driving cycle.

Introduction

With the wide use lithium-ion battery in electric vehicles, thermal management be-
comes a big issue. In electric vehicles, a large number of battery cells, i.e., battery
modules and battery packs, are packed into a small space. The flow of electric current
in a battery during charging or discharging process produces heat and temperature of
the battery will increase. As the battery’s temperature changes, the battery’s electric
performance will change, which in turn affects the temperature field. If the battery
is not adequately cooled, the temperature may exceed the desired operating range,
affecting the life of the battery and even damaging the battery. In general, battery
thermal behavior and electric performance are intimately coupled. There is a strong
need to do a coupled simulation within a general CFD code.

The challenge of electrochemical-thermal (ECT) coupled battery modeling comes


from its multiscale, multiphysics nature [1]. This is especially true if user wants to
use a physics-based electro-chemical model such as the Newman’s P2D model [2].
In a lithium-ion battery, anode and cathode are usually made of active materials
coated on the surface of metal foils. Two foils are usually separated by polymer

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ECS Transactions, 64 (33) 1-14 (2015)

separator. The physics-based battery model usually requires mesh to resolve the
anode-separator-cathode sandwich layer [2, 3, 4]. A battery cell is manufactured by
winding or stacking up the sandwich layer into a jelly roll or prismatic shape. It will
be very expensive to resolve all those layers explicitly even for a single battery, let
alone battery packs used in electric vehicles. Completely resolving all electrode layers
is almost impossible.

To handle the complex interplay of multiphysics in this multi-scale environment,


Kim et al. came up with a multi-scale multi-dimensional method (MSMD) [1]. In
the MSMD method, different physics are resolved at different scales and different
domains. Then they are intimately coupled by exchanging information from one
domain to another. One key idea in the MSMD method is that a battery cell can
be considered as a continuous anisotropic porous medium and its electric behavior
can be represented by two co-located potential fields. Effective transport properties
of the porous medium are obtained by averaging the properties of electrolyte and
the electrodes. The dual potential fields are solved at the same mesh as for the
temperature. The source terms of the two potential equations and the source term
of the energy equation are computed through a sub-scale electrochemical model. In
a simulation, mesh only needs to resolve the thermal large scale.

Even with the MSMD method, a full ECT coupled simulation requires every
computational cell to call the electrochemical submodel during every thermal CFD
iteration. The additional computational cost associated to this ECT coupling is
proportional to the product of the number of computational cells in the battery active
zone and the cost per submodel call. The submodel call itself, solving Newman’s P2D
model, is already very computationally expensive. It requires to solve hundreds of
non-linear differential algebraic equations for each electrochemical model call. Some
reduced order models (ROM) have been developed to reduce the computational cost
of the Newman’s P2D model itself [5]. But it shows poor behavior for high electric
current rate. Guo and White [6] noticed that although the electric current on current
collector is non-uniform, the transverse current is pretty uniform. As a result, instead
of calling the submodel for every computational cell, it can be called only once using
the volume-averaged quantities. Using this method, the computational cost is reduced
by a factor of the number of computational cells. Together with the MSMD method,
this treatment really makes the model feasible in a real CFD simulation.

Guo and White conducted a two dimensional simulation for a lithium-ion electrode
plate pair [6]. In their simulation a constant discharging C-rate is used. In this paper,
the method is extended to three dimensional battery simulations. In addition, a real
driving cycle is used to illustrate the feasibility of using such method in a CFD
simulation. The Federal Urban Driving Schedule (FUDS) is an automobile industry
standard that has been used for a number of years for electric vehicle performance
testing [7]. A single battery cell under the FUDS driving cycle is simulated in this
paper.

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ECS Transactions, 64 (33) 1-14 (2015)

Numerical Method

The multi-scale multi-dimensional method separates different physics occurring at


different length scales. Temperature and electric potential on each current collector
are large cell-scale phenomena and are resolved by coarse mesh at the battery’s geom-
etry dimension scale. The electrochemical reactions and lithium-ion transport occur
within electroactive particles and electrode pairs and are resolved at the electroactive
particle’s scale and electrode length scale.

Modeling of the Large Scale Phenomena

In the MSMD method, the detailed anode-separator-cathode sandwich layer is


not resolved at the battery’s cell scale. Although the positive and the negative cur-
rent collector occupy different physical space in reality, a homogeneity assumption
is adopted in the MSMD method and they are assumed to occupy the entire bat-
tery’s active zone at the same time. Effective material properties are used so that the
average thermal and electric field are correctly predicted. Two potential equations,
one representing potential field in the positive current collector and the other in the
negative current collector, along with the temperature equation are solved at a large
scale where temperature is usually resolved.
∂ρCp T
− ∇ · (k∇T ) = q̇
∂t
∇ · (σ+ ∇φ+ ) = −j (1)
∇ · (σ− ∇φ− ) = j

where T is temperature, φ+ and φ− are the electric potential in the positive and
negative current collector, respectively; ρ and Cp are the density and the specific heat;
σ+ and σ− are the electric conductivity for the positive and negative current collector;
j is the transfer current density which will be computed from an electrochemical
submodel; q̇ is the heat generation rate during a battery’s operation.

q̇ = σ+ |∇φ+ |2 + σ− |∇φ− |2 + q̇ECh (2)

The first two terms are the contribution of the Joule heating from the positive and
negative current collector. And the last term is the contribution of the electrochemical
heat from the porous electrode submodel.

The boundary conditions for the potential equations are as follows:

φ− = 0, n · ∇φ+ = 0 at negative tab (3)


n · ∇φ− = 0 at positive tab

where n is the unit normal vector pointing out of the boundary. The boundary
condition for φ+ at the positive tab is more complicated. Depending on the provided

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ECS Transactions, 64 (33) 1-14 (2015)

information, it could have different options:

φ+ = Vtab , if system voltage is known


A0 n · (−σ+ ∇φ+ ) = Itab , if system current is known (4)
φ+ · [A0 n · (−σ+ ∇φ+ )] = Ptab , if system power is known

where A0 is the battery’s positive tab area, Vtab , Itab and Ptab are battery’s tab
voltage, current and power, respectively at which the battery operates.

The energy equation is solved over the entire domain including cooling channel
zones (if a problem has). The two potential equations are solved only over battery’s
active zones (where electro-chemical reactions occur) and passive zones (where electric
current can be conducted such as battery tabs and busbars). Transfer current density
j = 0 in the battery’s passive zones. It can be seen that at the cell-scale, transfer
current density j and electrochemical heat q̇ECh in the active zones are unknown and
must be provided from a subscale electro-chemical model.

In theory, a single electrode pair can be modeled by one layer of mesh cells using
the MSMD method. For aligned stack cells or wound cells with continuous current
tabs, the variation of positive and negative potential across neighboring sandwich
layers can be neglected. As a result, mesh does not even need to resolve individual
electrode pairs. One mesh can cover many electrode pairs and this makes the method
practical to simulate an entire battery or even a battery pack. If the potential varia-
tion among the neighboring electrode pairs cannot be ignored, then the electrode pair
needs to be resolved in the geometry and at least one layer of mesh could be used. For
example, in wound cells with discrete tabs, electrode pair needs to be resolved in the
MSMD method. However, there is no need to resolve the anode-separator-cathode
structure within any electrode pair. The MSMD method still saves a lot of mesh
count compared to the fully resolved model even for such cases.

Newman’s P2D model at Electrode and Particle Scale

Newman’s group developed a physics based model using porous electrode and
concentrated solution theories [2]. The model has been widely used in the literature
[3, 4]. The model can capture lithium-ion migration in a battery.

Figure 1 shows the electrode plate pair in a lithium-ion battery. During the
discharge process, lithium diffuses to the surface of negative-electrode particles and
undergoes an electrochemical reaction. This reaction releases an electron and trans-
fers lithium to the electrolyte phase. The lithium-ions diffuse and conduct through
the electrolyte solution to the positive electrode, where a similar reaction transfers
lithium to the positive solid phase. Lithium is stored inside the positive electrode
particles until the cell is later recharged. The lithium-ion transport phenomena in
the porous electrode and active particle material can be described by the charge and
mass conservation laws. Charge conservation governs the electrolyte phase poten-
tial and the solid phase potential, φe and φs , while mass conservation governs the
electrolyte phase concentration and the solid phase concentration, ce and cs .

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ECS Transactions, 64 (33) 1-14 (2015)

Figure 1: Schematic of electrode domain and particle domain used in the Newman’s
P2D model

The governing equations and their corresponding boundary conditions used in the
Newman’s P2D momdel are listed in Table 1. Solid-phase diffusion equation needs to
be solved at every discretized spatial location in the electrode zone. And it is solved
in the r-dimension of spherical particles – the pseudo second dimension. That is why
the model is often known as Newman’s P2D model in the literature.

In the equation set, ln , ls and lp are the thickness of negative electrode, separator
and positive electrode, respectively; Rs is the radius of the electro-active particles.
The Butler-Volmer equation is used to couple the charge and species governing equa-
tions by describing j Li as a function of overpotential, η. And i0 is exchange current
density. Effective properties are used in the above equations. In the above equations,
σ is electric conductivity; κ is electrolyte ionic conductivity; κef f
D is electrolyte diffu-
sional conductivity; Ds and De are diffusion coefficient of lithium in solid and in the
electrolyte phase, respectively; t0+ is transference number of lithium ion; αa and αc are
charge transfer coefficient at anode and cathode, respectively; as is solid/electrolyte
interfacial area per unit volume; cs,e is the concentration of lithium at the surface of
solid particles and cs,max is the maximum lithium concentration in solid particles; ǫe is
the porosity of porous electrode and ǫs is the porosity of active material in electrode;
U is the open circuit potential; F is Faraday constant and R is universal gas constant;
β is Bruggeman exponent and f± is electrolyte activity coefficient.

Two terms that are needed in the potential and energy equations at the large
cell-scale can be computed as [6]
j = −a iP (5)
R lp +ls +ln
j Li Tref ∂U

iP (φ+ − φ− ) + 0 ∂T
− Uref dx
q̇ECh = (6)
lp + ls + ln

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Table 1: Governing equations in the Newman’s P2D model

Equations Boundary conditions


∂cs Ds ∂
r2 ∂c ∂cs

Mass, solid ∂t
= r2 ∂r ∂r
s
|
∂r r=0
=0
Li
−Ds ∂r |r=Rs = ajs F
∂cs

∂(ǫe ce ) ∂ 1−to+ Li
Deeff ∂c ∂ce
= ∂c

Mass, electrolyte ∂t
= ∂x ∂x
e
+ F
j |
∂x x=0
e
|
∂x x=ln +ls +lp
=0

σ eff ∂φ

Charge, solid ∂x ∂x
s
− j Li = 0 φs (0) = 0
φs (ln + ls + lp ) = φ+ − φ−
∂φs
|
∂x x=ln
= ∂φ s
|
∂x x=ln +ls
=0

κeff ∂φ ∂ eff ∂ ln ce ∂φe
= ∂φ
 
Charge, electrolyte ∂x ∂x
e
+ ∂x
κ D ∂x
|
∂x x=0
e
|
∂x x=ln +ls +lp
=0
Li
+j = 0 
j Li = as i0 exp αRT
 aF 
η − exp − αRT
 c F 
Expressions η , η = φs − φe − U
αa αa αc
i0 = (ce ) (cs,max − cs,e ) (cs,e )
Effective properties Deeff = De ǫβe , κeff = κǫβe 
2RT κeff 0 d ln f±
κeff
D = F
(t+ − 1) 1 + d ln ce
, σ eff = ǫs σ

where a is the specific area of the electrode plates in the battery volume and iP is the
transverse current density, Z lp
iP = j Li dx (7)
0

Let’s assume that Nn , Ns and Np points are used to discretize the negative elec-
trode, separator and positive electrode layers and Ns,n and Ns,p points are used to
discretize the radius of the active particles in the negative and positive electrodes, the
total number of equations, N, that needs to be solved in the Newman’s P2D model
will be
N = (Ns,n + 2)Nn + 2Ns + (Ns,p + 2)Np (8)
In a typical simulation where Nn = Np = 10, Ns = 5 and Ns,n = Ns,p = 15,
the number of equations needs to be solved is 350! This adds to a tremendous
computational cost in the simulation. However, since this model is based on the
principles of transport phenomena and electrochemistry, it can be used to understand,
optimize and design a battery.

Coupling between the Cell-Scale and Sub-Scale Model

In a simulation, the cell-scale model listed in Eq. 1 and sub-scale model listed in
Table 1 are closely coupled through Eq. 5 and 6. The cell-scale provides temperature
and two potentials for the submodel. Temperature may affect material’s properties
in the Newman’s P2D model and the potentials serve as boundary conditions for
the solid phase charge balance equation. The sub-scale model provides the transfer
current density j and the electrochemical heat source q̇ECh for the cell-scale model. In
a fully coupled simulation, the submodel needs to be called from every computational
cell. As a result, the computational cost is proportional to the product of the number
of computational cells in the battery active zone and the cost per submodel call. From

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the previous section it is known that the cost per Newman’s P2D model call itself
is already very expensive. The fully coupled model is almost impossible for any real
battery simulation. This will be shown in the next section through an example.

Guo and White [6] noticed that a linear approximation can be used to compute
j and q̇ECh without sacrificing any accuracy at all. In the linear model, instead of
calling the submodel for every computational cell, it can be called only once for
the entire battery’s active zone using the volume averaged temperature and current
collector potentials. As a result, the simulation cost is only proportional to the cost
per submodel call. The validity of the linear model lies in a fact that j and q̇ECh are
almost linear dependent on (φ+ − φ− ) and the variation of (φ+ − φ− ) over the entire
battery is very small compared to the value of (φ+ − φ− ) itself. As a result, one single
j and q̇ECh can be used for the entire battery domain. In this study, the effect of using
the linear approximation on the computational cost and on the simulation accuracy
will be studied.

The MSMD method is implemented in the ANSYS FLUENT solver [8]. Two user-
defined transport equations are used to solve the two potential equations. The New-
man’s P2D equations in the submodel are solved in a general differential-algebraic
equation (DAE) solver. Several FLUENT’s user-defined functions are used to ex-
change information between the submodel and the FLUENT cell-scale model.

Simulation Results

A 14.6 Ah prismatic cell shown in Fig. 2 is used in this study. Material properties
used in the Newman’s P2D model are taken from paper [4] and are listed in Table
2 here for the completeness. Material properties of the battery at the large scale
are listed in Table 3. The battery is assumed to be at 300 K before the operation.
Convective thermal boundary condition is applied to all the external walls of the
battery with ambient temperature being 300 K and heat transfer coefficient being
5 W/m2 K. In the simulation, 11,440 hexahedral elements are used in the active zone
and 1280 elements are used in the tab zones.

To simulate a battery’s performance under a real driving condition, the power


profile based on the Federal Urban Driving Schedule (FUDS) as shown in Fig. 3 is
applied to the battery. The profile has a 1372 second period. In a real testing, this
1372 second period is repeatedly applied to a battery until the battery’s termination
condition is reached. In this numerical study, we only simulate the battery’s dis-
charging process during the first 1372 second segment. The battery is fully charged
initially.

A time step of 0.5 s is used in FLUENT to capture the power input profile. To
run one time step (30 iterations per time step used), it will take about 4.5h for a fully
couple model running on a typical desktop PC machine. Note that in a fully coupled

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Table 2: Parameters used in the P2D model

Parameter value unit parameter value unit


Lp 183 um cs,p,max 22860 mol/m3
Ls 52 um cs,n,max 26390 mol/m3
Ln 100 um cs,p,0 3900 mol/m3
Rs,p 8 um cs,n,0 14870 mol/m3
Rs,n 12.5 um σp 3.8 S/m
2
Ds,p 1.0e-13 m /s σn 100 S/m
Ds,n 3.9e-14 m2 /s βp 1.5 -
2
De 7.5e-11 m /s βs 1.5 -
ǫp 0.444 - βn 1.5 -
ǫs 1.0 - kp 2.072818e-11 mol/m2 s/(mol/m3 )1.5
ǫn 0.357 - kn 2.072818e-11 mol/m2 s/(mol/m3 )1.5
ǫf,p 0.259 - t+ 0.363 -
2
ǫf,n 0.172 - I 17.5 A/m
3
c0 2000 mol/m T 298 K
Up = 4.199 + 0.0566 tan h(−14.555θp + 8.609) − 0.0275[(0.998 − θp )−0.492 − 1.901]
−0.157 exp(−0.0474θp8 ) + 0.810 exp[−40(θp − 0.134)]
Un = −0.16 + 1.32 exp(−3.0θn ) + 10.0 exp(−2000.0θn )
where θp = cs,p,surf /cs,p,max and θn = cs,n,surf /cs,n,max
kef f,i = (1.0793E-2+6.7461E-4c-5.2245E-7c2 +1.3605E-10c3 -1.1724E-14c4 )ǫβi i

Table 3: Material properties used in the simulation

Property Active zone Negative tab Positive tab


Density (kg/m3 ) 2092 8978 2719
Specific heat (J/kg-K) 678 381 871
Thermal conductivity (W/m-K) 18.2 387.6 202
Electric conductivity (s/m) σ+ =σ− =1.0e6 5.80e7 3.54e7

model the submodel needs to be called from every computational cell during every
iteration. A set of 350 differential-algebraic equations needs to be solved for every
Newman’s P2D model call. That means that the set of 350 equations needs to be
solved 11440 times per iteration! In the linear model, that set of equations is only
called once per iteration. For the same one time step simulation, it only takes less
than 10 s, in which the P2D call only takes about 1.4 s (4.5h/11440). Consequently,
the overhead of using the physics-based Newman’s P2D becomes minimal. To show
the validity of the linear model, Figure 4 shows the contour plot of the current transfer
rate from the full model at the peak power output (which happens at 200 s). It can
be seen that the variation of current transfer rate over the entire battery, from 756
to 803 kA/m3 , is less then 6%.

The battery’s electric behavior such as the state of charge, battery’s voltage,
total heat generation rate and the thermal behavior such as temperature distribution,

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Figure 2: The geometry information of the studied battery

Figure 3: Power input profile for the FUDS driving cycle

average temperature history can be obtained after the simulation. Figure 5 shows the
battery’s SOC change as a function of time. It can be seen that the battery is mainly
discharging in this driving cycle. However, sporadically it has some charging spikes.
This is consistent to the power profile shown in Fig. 3. Battery’s voltage response is
shown in Fig. 6. Battery’s voltage changes rapidly to accommodate the power need
of the cycle. The total heat generation rate varies sharply as well as shown in Fig. 7.
The produced heat causes the battery’s temperature to rise during the operation.
Figure 8 is the time history of the battery’s average temperature during the cycle.
During the first 500 s, the heat generation rate is larger than the heat loss rate, the
battery’s temperature increases in general. After that, the heat generation is slowed

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Figure 4: Distribution of transfer current rate in the battery

Figure 5: Battery’s SOC change under the FUDS driving cycle

down and even lower than the heat loss rate, so the battery is cooled down a little
bit in the last state of the cycle.

Besides time history curves, spatial distributions of many key variables related
to flow, thermal and electrochemical field can be conveniently obtained from the
CFD simulation as well. To demonstrate this, contour plots of some key variables at
the peak power output moment will be presented here. Figure 9 shows the contour
plot of two potential fields. φ+ is not defined at the negative tab while φ− is not
defined at the positive tab. Due to the relatively large electric conductivity in the
active zone, potential field is quite uniform over both electrodes. Although there are

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Figure 6: Battery’s voltage profile under the FUDS driving cycle

Figure 7: Total heat generation rate under the FUDS driving cycle

several volts dropping from the positive electrode to the negative electrode, voltage
variation within each electrode is only several millivolts. This again validates the
linear approximation that is mentioned earlier. Figure 10 Shows the heat generation
rate due to the Joule heating. Joule heating is proportionally to the square of the
gradient of the potential field. It is highly non-uniform especially near the corners
of battery tabs. The asymmetry of Joule heat is caused by the material difference
used for the positive and negative tab. Electrochemical heating occurs only in the
electrode zones and it is uniform being about 190 kW/m3 . The total heat generation
rate for Joule heat is about 0.45 W and 9.85 W for electrochemical heat at this peak
power moment. It can be seen that under this operation electrochemical heating is
dominant over the Joule heating, accounting about 95% of the total heat generated in
the battery. As the output power further increases, the contribution of Joule heat in

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Figure 8: Battery average temperature change under the FUDS driving cycle

Figure 9: Voltage distribution over positive and negative electrode

the total heat generation will increase. As heat is generated in a battery’s operation,
its temperature will increase. In turn this may affect the battery’s performance since
the material properties of a battery are often temperature dependent. Figure 11 shows
the temperature contour plot of the battery. The temperature has raised about 1.5 K
after 200 s. Such information is very important in the battery’s design.

The entire simulation takes about 7.5 hours on a single processor windows ma-
chine. Although this is done for a single battery, it can be estimated that even for
a battery pack (consisting of dozens of batteries), real cycle simulations like this one
can be done within a day or days with very moderate computer resource. The simu-
lation can provide comprehensive information of the battery under different driving

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Figure 10: Contours of heat generation rate during battery’s discharging process

Figure 11: Temperature contour on the battery during battery’s discharging process

conditions.

Conclusions

In this work, an electrochemical-thermal coupled simulation is conducted for a


lithium-ion battery cell. The MSMD methodology is adopted in which the physics-

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based Newman’s P2D submodel is coupled with the cell-scale model. The linear
source term approximation is the key to make such simulations possible. To illustrate
the effectiveness of the method, a lithium-ion battery is simulated under a real driving
cycle.

Acknowledgement

The MSMD framework used in this study was supported by the DOE’s CAEBAT
project, which is greatly acknowledged.

References

[1] G-H Kim, K. Smith, K-J Lee, S. Santhanagopalan and A. Pesaran, J. of


Electrochemical. Soc., 158 (8), A955-A969 (2011).

[2] M. Doyle, T.F. Fuller and J. Newman, J. Electrochem. Soc., 140 (6) p. 1526-
1533 (1993).

[3] K. Smith and C.Y. Wang, J. of Power Resources, 160, p. 662-673 (2006).

[4] L. Cai and R.E. White, J. of Electrochem. Soc., 156 (3) A154-A161 (2009).

[5] K. Smith and C.Y. Wang, J. of Power Resources, 161, p. 628-639 (2006).

[6] M. Guo and R.E. White, J. of Power Resources, 221, p. 334-344 (2013).

[7] Electric Vehicle Battery Test Procedures Manual, Revision 2, (1996).

[8] ANSYS FLUENT 15.0 User’s Guide, Ansys Inc. (2014).

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