Computational Materials Science 132 (2017) 5561

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Computational Materials Science

journal homepage: www.elsevier.com/locate/commatsci

Proton mobility and thermal conductivities of fuel cell polymer

membranes: Molecular dynamics simulation
Chenyang Zheng, Fan Geng, Zhonghao Rao
School of Electrical and Power Engineering, China University of Mining and Technology, Xuzhou 221116, China

a r t i c l e i n f o a b s t r a c t

Article history: Fuel cell polymer membranes such as the Dow, Nafion and Aciplex membranes as the core of
Received 15 December 2016 the proton exchange membrane fuel cell (PEMFC) play an important role in maintaining high intrinsic
Received in revised form 15 February 2017 proton conductivity. For investigating the dynamic properties and thermal properties of fuel cell
Accepted 16 February 2017
polymer membranes, the proton mobility and thermal conductivities of the Dow, Nafion and Aciplex
Available online 2 March 2017
membranes were calculated by using molecular dynamics (MD) simulations. Compared with the
Dow and the Nafion membranes, the Aciplex membrane presented a better mobility of water molecules
Keywords:
and hydronium ions at 350 K and it showed a better thermal property due to its side chain is long
Proton exchange membrane
Proton mobility
enough to form a highway of heat conduction. The results indicated that both the structure of side
Thermal conductivity chain and temperature have effect on the dynamic properties and thermal properties of fuel cell
Molecular dynamics simulation polymer membranes.
2017 Elsevier B.V. All rights reserved.

1. Introduction compared the structural properties and proton transport of 3 M

The PEMFC has received increasing attention and used widely
as a highly promising power source for vehicles, mobile electronic
equipment and other applications [16] due to the advantages of
environmental friendliness, fast start-up at low temperatures
(about 80 C), and quick response to power demands [5,7]. The
fuel cell proton exchange membrane (PEM) as the core of PEMFC
plays an important role in separating the electrodes and main-
taining high intrinsic proton conductivity. Over the past years,
the structures and proton transport of many types of copolymers
have been investigated by experiments and simulation methods
[811]. The Nafion membrane is the most well-known PEM mate-
rials which has been regarded as the state-of-the-art fuel cell
membrane polymer [12,13] because of its good stability and high
proton conductivity [14]. In order to investigate the structural
properties and dynamic properties of the Nafion membrane,
Venkatnathan et al. [15] constructed the model of the Nafion
membrane at two different temperatures and four levels of
hydration using the MD method. They indicated that the diffusion
coefficient for water is much larger than that for hydronium ions.
Meanwhile, temperature played a significant role on the diffusion
coefficients for both water and hydronium ions. Tse et al. [5]
Corresponding author.
E-mail address: raozhonghao@cumt.edu.cn (Z. Rao).
membrane with those of Nafion by standard nonreactive molecu-
lar dynamics. They calculated the RDFs, self-diffusion constants,
and other properties for different hydration levels at different
temperatures to isolate and compared the effect of the different
side chains. Chen et al. [16] established a MD calculation model
of the PEMs by using Materials Studio (MS) software platform,
and computed the diffusions of water molecules and hydronium
ions in PEM. They found that the diffusion coefficients of both
water molecules and hydrogen ions increased with the water
content at the same temperature, and at the same water content
the diffusion coefficients of both water molecules and hydrogen
ions increased with the temperature. Unquestionably, the MD
method is really feasible to understand the micro mechanisms
of PEMs. In addition, the catalyst layer of membrane is the main
area of heat generation, the thermal conductivity coefficient of
PCMs determines whether the heat can be transferred quickly
and effectively so that can be carried away by various cooling
measures. Chen et al. [17] measured the thermal conductivity of
dry Nafion 117 by Hot Disk TPS2500 and a MD calculation model
for the PEM was constructed to study its thermal conductivity.
They found that both the water content and temperature were
both the important factors affecting thermal conductivities of
PEM. However, the thermal conductivities of the PCMs were
assumed to be constant in many numerical simulations on fuel
cell performance [18,19].

http://dx.doi.org/10.1016/j.commatsci.2017.02.022
0927-0256/ 2017 Elsevier B.V. All rights reserved.
56 C. Zheng et al. / Computational Materials Science 132 (2017) 5561

There are commercially available alternatives to the Nafion
membrane, such as the Dow membrane and the Aciplex mem-
brane. But the properties difference among these membranes have
not been concerned systematically. In this paper, in order to com-
pare dynamic and thermal properties of the Nafion to the other
two homologues, the Dow and the Aciplex membranes, the MD
simulation was applied to investigate the influence of side chain
length and temperature on the diffusion coefficient and thermal
conductivity. Meanwhile, the mean square displacements (MSDs),
radial distribution functions (RDFs) and the vibrational density of
states (VDOS) were calculated to reveal the micro mechanism of
the PEMs.
2. Methods and models
2.1. Force field
In the article, the ab-initio COMPASS force field [20] was
adopted in the MD simulation. The COMPASS force field can accu-
rately predict structural properties, vibrational frequency and
thermodynamics properties of various materials. The function
forms can be divided into two categoriesvalence terms
including diagonal and off-diagonal cross-coupling terms and
non-bond interaction term [21]. These terms can be expressed
as follow:

Fig. 1. The structure models of the Dow, Nafion, Aciplex membranes and H2O, H3O+.
 C. Zheng et al. / Computational Materials Science 132 (2017) 5561 57

Fig. 2. The rotating views and the front views of final cell structures of hydrated PEMs.

Table 1
Etotal Ev alence Enonbond 1 Density of the hydrated Dow, Nafion and Aciplex at 300 and 350 K.
X 2 3 4 Density (g cm3) at 300 K Density (g cm3) at 350 K
Ev alence k2 b  b0 k3 b  b0 k4 b  b0  bond
b Dow 1.70 1.68
X Nafion 1.74 1.69
k2 h  h0 2 k3 h  h0 3 k4 h  h0 4  angle
h
Aciplex 1.75 1.70
X
k1 1  cos/  /0  k2 1  cos2/  /0 
u
1500
k3 1  cos3/  /0  torsion
X Aciplex 350K
k2 v2 out-of -plane angle
v 1250 Dow 350K
X 0 0
X Nafion 350K
kb  b0 b  b0 kb  b0 h  h0
Aciplex 300K
MSD of H2O(2)

b;b0 b;h 1000

X Dow 300K
b  b0 k1 cos / k2 cos2/ k3 cos3/
b;/
Nafion 300K
X 750
h  h0 k1 cos / k2 cos2/ k3 cos3/ cross-coupling
h;/
X 0 500
kh  h00 h  h0
b;h
X
kh  h0 h0  h00 cos / 250
h;h;/
(a)
2 0
0 250 500 750 1000
Enonbond Ev dW Ecoulombic 3 Time(ps)

"  9  o 6 # 175
X roij r ij
Ev dW eij 2 3 4 Aciplex 350K
i;j
r ij r ij Dow 350K
140
Nafion 350K
X qi qj Aciplex 300K
MSD of H3O+(2)

Ecoulombic 5 Dow 300K

i>j
rij 105
Nafion 300K
where b, h, / and v included in valence terms signify internal coor-
dinates and the cross-coupling terms are the combinations of these 70
internal coordinates (two or three) constitute.
35
2.2. Computation models and procedures
(b)
The chemical structures of the Dow, Nafion, Aciplex membranes 0
0 250 500 750 1000
are shown in Fig. 1(a), where takes x = 7 and n = 10. Fig. 1(b)(d) Time(ps)
are the membrane models, water molecule model and hydrogen
ion model, respectively. The simulated cells consisted of 4 polymer Fig. 3. Mean square displacements of (a) H2O and (b) H3O+.
58 C. Zheng et al. / Computational Materials Science 132 (2017) 5561

Table 2
Diffusion coefficients of H3O+ and H2O at 300 and 350 K.

D(H3O+) (105 cm2 s1) D(H2O) (105 cm2 s1)

300 K 350 K 300 K 350 K
Aciplex 0.17 0.22 1.19 2.13
Dow 0.12 0.23 1.15 1.96
Nafion 0.08 0.18 1.02 1.87

50 48 Table 3
(a) Coordination numbers for water (gS-Ow(r)) and hydronium ion (gS-Oh(r)) at 300 and
45 44
350 K.
40
40
36 H3O+ H2O
35
32 300 K 350 K 300 K 350 K
30
gS-Oh(r)

28 Aciplex 2.11 2.19 6.43 5.69

25 3.6 3.8 Dow 1.79 1.83 7.78 7.18
Aciplex 300K Nafion 1.74 1.81 8.28 8.27
20
Aciplex 350K
15 Dow 300K
10 Dow 350K Thirdly, another simulation was conducted for 50 ps at 300 and
Nafion 300K 350 K, and NVT (constant number of particles, constant system vol-
5
Nafion 350K ume, and constant temperature) ensemble was adopted. Finally,
0 MD simulation was conducted for 2 ns at 300 and 350 K in NVT
0 2 4 6 8 10 12 14
ensemble, and trajectories obtained from the 1 ns were used for
r()
analyzing structural properties and dynamical properties. The final
cell structures of hydrated proton exchange membranes are shown
4
3.8 in Fig. 2, and Table 1 lists the densities of hydrated Dow, Nafion
(b) Aciplex 300K 3.6
and Aciplex membranes at 300 and 350 K. In this process, temper-
Aciplex 350K 3.4
3.2 ature was controlled by the Nose-Hoover method and pressure was
3 Dow 300K 3.0 controlled by the Berendsen method, and three-dimensional peri-
Dow 350K 2.8
odic boundary conditions were applied.
Nafion 300K 2.6
gS-Ow(r)

2.4
Nafion 350K
2 3.4 3.6 3.8 4.0
3. Results and discussion

3.1. Mean square displacements

1
0
0 2 4 6 8 10
r()
Fig. 4. The radial distribution functions of (a) S-Oh, (b) S-Ow.
chains and 600 H2O. The number of water molecules depended on
the value of water content k (the ratio of the total number of
waters and hydrogen ions and the number of sulfonic groups). This
article took k = 16, because the optimum operating condition of
k = 16 has been compared with other lower water contents condi-
tions at early literatures [15,16,22]. Another 40 H3O+ were added in
each system to keep the cells neutral. The cell models of hydrated
Dow, Nafion and Aciplex membranes for k = 16 are constructed at
300 K and 350 K, respectively. Here, 300 K is the indoor operation
temperature of PEMFC, and 350 K is almost close to the maximum
working temperature it can bear. The experimental density of the
neutral form of Nation (k = 15) at 300 K was reported to be
1.85 g cm3 [23] and 1.70 g cm3 [24], and the simulation density
of the Nafion (k = 16) at 300 K was reported to be 1.64 g cm3
[22]. Simulations were carried out in order to make the density
close to the references. Here are the main steps to obtain the final
reasonable configurations. Firstly, the structures got from the
geometry optimistic were conducted for 100 ps in NPT (constant
number of particles, constant pressure, and constant temperature)
ensemble. Secondly, annealing process was conducted with the
temperature changing from 300 K to 600 K to 300 K for five cycles.
The mobility of the water molecules and hydronium ions were
analyzed by calculating the MSDs during the simulations. The
MSDs of the water molecules and hydronium ions at 300 K and
12 14 16 18 20 350 K are displayed in parts (a) and (b) of Fig. 3, respectively. From
a comparison of Fig. 3(a) and (b), it is clear that the mobility of
water molecules is almost 810 times as much as that of the
hydronium ions, which is due to the strong electrostatic attraction
between H3O+ and the negatively charged sulfonate end-groups.
The MSD curves for the water molecules and the hydronium ions
at 350 K show the much greater mobility than these species at
300 K evidently. This also showed that the influence of tempera-
ture on mobility is prominent.
According to the well-known Einstein formula, in the MS soft-
ware, the diffusion coefficient was calculated by the following
equation:
* +
1 XN
2
MSDt jri t  ri 0j 6
N i1
1 dX
D lim Nhjr i t  r i 0j2 i 7
6N t!1 dt i!j
where D is the diffusion coefficient and N represents the number of
atoms moving diffusively in the system. The diffusion coefficients
computed from the linear regime of the MSD curves of water mole-
cules and hydronium ions at different temperatures are tabulated in
Table 2. For example, at 350 K, the diffusion coefficients of water in
Aciplex, Dow and Nafion were 2.13  105 cm2 s1, 1.96  105
cm2 s1 and 1.87  105 cm2 s1, respectively. And the diffusion
 C. Zheng et al. / Computational Materials Science 132 (2017) 5561
coefficients of hydronium ions in Aciplex, Dow and Nafion were
0.22  105 cm2 s1, 0.23  105 cm2 s1 and 0.18  105 cm2 s1
(Ref. [15]. 0.229 cm2 s1), respectively. It can been seen that the
Nafion membranes proton exchange rate was the lowest and the
proton exchange rate of the Dow and Aciplex were higher. This phe-
nomenon accorded with the earlier empirical summaries [25,26].
The proton exchange rate of the Dow and Aciplex membranes were
similar which may cause by that there existed an optimal side-
chain length for promoting proton exchange capacity in perfluori-
nated PEMFC membranes.
3.2. Radial distribution functions
Several RDFs were calculated to quantify the interactions
among different atoms such as the sulfonate groups, hydronium
ions, and water molecules in the hydrated membrane systems.
Fig. 4(a) shows the RDFs for sulfur atoms in ASO3 and the oxy-
gen atoms of the hydronium ions for different membranes at two
different temperatures. The first sharp peaks in RDFs for all sys-
tems appeared around 3.7 , while the second broad peaks
appeared around 5.6 . These peaks correspond to the contact
ion pair and solvent separated ion pairs, respectively, clearly show-
ing in the Fig. 4(a). This explanation was consistent with the Ref.
[15]. The RDFs between sulfur atoms and oxygen of water mole-
cules are displayed in Fig. 4(b). There are two peaks represented
the first two hydration shells. Because most hydronium ions
resided in these two solvation shells, the locations of these two
peaks lead to the locations of the two peaks in the SOw RDFs.
The coordination numbers (CNs) of hydronium ions and of
water molecules around the sulfur atoms which were obtained
by integrating the area under the RDFs are shown in Table 3. It
can be seen that the CNs of hydronium ions decreased in the order
of 2.19, 1.83, 1.81 at 350 K which corresponding to the Aciplex,
Dow, Nafion, respectively. And the CNs of hydronium ions at
350 K also had the similar trends. But for water molecules, the
CNs have the opposite trends: they increased in the order of
5.69, 7.18, 8.27 which corresponding to Aciplex, Dow and Nafion.
And the CNs of the water molecules around the sulfur atoms at
350 K are smaller than those at 300 K for all membranes. This trend
was because the increased thermal transport and mobility at the
higher temperature.
3.3. Thermal conductivities
The thermal conductivity could be calculated using Fouriers
law [17] as
J system at 300 K.
K  @T X
@x av e
In this formula, Jx represents the heat flow, @T=@x is a tempera-
ture gradient. In the NEMD (non-equilibrium molecular dynamics)
simulation, the box was divided into 40 slabs along the Z direction
shown in Fig. 5. The heat was imposed into the slabs in the both
ends hot regions so the heat flux Jx can be calculated as:
De
JX
SDt
where S is the cross-sectional area perpendicular to the heat flow
direction, Dt is the time interval to impose the heat flux in the sim-
ulation, De is the change of the energy of the hot slab (or the cold
slab) to produce the temperature gradient [27,28].
Fig. 5 shows the typical temperature of each slab as function of
distance at steady state. The figure demonstrated that the curve
can be divided into two closely symmetric regions. Linear regres-
sion was applied for both regions separately to obtain the slopes
and gradients @T=@x then can be calculated. The gradients were
59
then averaged and the thermal conductivity was calculated by
Eq. (8).
The calculated thermal conductivities for the simulated systems
are shown in Fig. 6. It shows that thermal conductivities increased
in the order Nafion < Dow < Aciplex and with the increase of tem-
perature thermal conductivities increased. The values of Nafion
membranes thermal conductivities at 300 K/350 K had the good
consistency with Ref. [17].
The total VDOS of the Aciplex/Nafion and the Aciplex/Dow at
300 K and 350 K are shown in Fig. 7. Evidently, the VDOS of the
three models, the Aciplex, Dow and Nafion, all had a primary peak
at about 2 THz, the phonon frequency near this value was domi-
nant to the heat conduction in this three models [29,30]. However,
the different length of side chains resulted in a VDOS attenuation
in low frequency modes, especially below 5 THz, which was caused
by the enhancement of phonon scattering [31,32]. The side chain of
various length caused local structural deformations, as shown in
Fig. 3(b), which acted as phonon barriers [33,34]. In addition, the
added atomic side chain will be new scattering center for phonons.
Because low frequency mode, which was less than 5 THz, gave the
most important contribution to heat conduction in PEMs. In this
paper, the different length of side chains played the different roles
on thermal conductivity. When the length of side chain was in a
shorter stage, as the Nafion showed, the side chain caused a disor-
der distribution into the material, which was called local disorder
distribution. This phenomenon caused the VDOS local depress,
which happened in the low frequency, range from 1 to 4 THz as
Fig. 5. Temperature distribution profiles at steady state of the Aciplex membrane
8
0.7
Thermal Conductivity(Wm-1K-1)
0.59
0.6 300K
0.53
350K
0.5
9 0.4
0.3
0.28
0.3 0.24 0.25
0.2
0.1
0.0
Aciplex Dow Nafion
Fig. 6. Thermal conductivities of the Aciplex, Dow, Nafion at 300 and 350 K.
60 C. Zheng et al. / Computational Materials Science 132 (2017) 5561

Aciplex 300K Aciplex 350K

VDOS(arbitray unites)
VDOS(arbitray unites) Dow 300K Dow 350K

0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
Frequency(THz) Frequency(THz)

Aciplex 300K Aciplex 350K

Nafion 300K Nafion 350K
VDOS(arbitray unites)

VDOS(arbitray unites)

0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
Frequency(THz) Frequency(THz)

Fig. 7. The frequency difference between Aciplex and Nafion/Dow at different temperatures.

4. Conclusions
Aciplex 350K
Aciplex 300K
In this paper, the models of hydrated membranes systems were
constructed to investigate the proton mobility and thermal con-
ductivities of the Dow, Nafion and Axiplex membranes. The MSDs,
RDFs and VDOS were calculated using molecular dynamics
VDOS(arbitray unites)

method. Compared with the other two membranes, the Aciplex

Dow 350K
Dow 300K membrane has the optimal proton mobility and it presented the
best mobility of water molecules and hydronium ions at 350 K. It
can be seen that the higher temperature is beneficial for enhancing
the proton mobility. The thermal conductivities of three PEMs
Nafion 350K
were calculated by NEMD method. The micro-structure variation
Nafion 300K of side chain lead to a internal variation of scattering mechanism,
which vary from local scattering source to high thermal conductive
chain. This variation on side chain length resulted in the larger
thermal conductivity of the Aciplex membrane. Through research-
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
ing the diffusion coefficients and thermal conductivities, the micro
Frequency(THz) mechanism of hydrated membranes systems were investigated in
order to control the relative properties by changing the structure
Fig. 8. VDOS of membranes at different temperatures. of side chain and temperature.

shown in Fig. 7. This will lead to a thermal conductivity decrease. Acknowledgements

Meanwhile, when the length of side chain was in a longer stage,
as the Aciplex shown, the side chain was long enough to contact This work was supported by the National Natural Science Foun-
each other, which played a role like a highway of heat conduc- dation of China (No. U1407125).
tion. This mechanical of long side chain heat conduction caused a
VDOS motivated in the range from 1 to 3 THz, which was dominant
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