Carbon 111 (2017) 538e545

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Carbon
journal homepage: www.elsevier.com/locate/carbon

A molecular dynamics simulation study on enhancement of

mechanical and tribological properties of polymer composites by
introduction of graphene
Yunlong Li a, Shijie Wang a, Quan Wang b, *
a
School of Mechanical Engineering, Shenyang University of Technology, Shenliao West Road No. 111, Shenyang 110870, PR China
b
Department of Architecture and Civil Engineering, City University of Hong Kong, Kowloon, Hong Kong

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

Article history: Molecular models for graphene reinforced polymer composites are developed to study the enhanced
Received 7 September 2016 mechanical and tribological properties of the composites by introduction of graphene as reinforcements.
Received in revised form Strain constant method is applied to evaluate the Young's modulus and shear modulus of the polymer
13 October 2016
composites. A layer model containing iron atoms as the top nanorod and the graphene reinforced
Accepted 17 October 2016
Available online 18 October 2016
polymer composites as the core are constructed to study the tribological properties of polymer com-
posites, i.e. friction coefficient and abrasion rate, by sliding the top iron nanorod on the surface of the
polymer matrix. The molecular dynamics simulation results show that increases of about 150% in Young's
modulus, 27.6% in shear modulus and 35% in hardness of the polymer composites are obtained
respectively by incorporation of graphene reinforcements. In addition, decreases of around 35% and 48%
in the average friction coefficient and abrasion rate of the polymer composites are achieved. The research
findings are discussed and interpreted by monitoring the interaction energy between graphene and the
polymer matrix, the angle, bond and kinetic energy of the polymer chains of the polymer composites.
© 2016 Elsevier Ltd. All rights reserved.

1. Introduction
The outstanding mechanical and thermal properties, self-
lubrication ability, corrosion resistance of polymer composites
have made the materials among the most attractive anti-friction
media in industrial applications [1]. Numerous investigations
have been conducted on enhancing the tribology properties of the
composites by incorporations of new fibrous filler [2,3]. Zhou et al.
studied the effect of carbon fiber reinforcements on mechanical and
tribology properties of polyamide/polyphenylene sulfide compos-
ites. The results revealed that both the abrasion rates and friction
coefficients of the composites can be decreased by filling carbon
fiber in an appropriate proportion [4].
Owing to their superior strength, elastic modulus, flexibility and
thermal properties [5e7], carbon nanotubes (CNTs) have exhibited
great potentials in enhancing the tribology properties of polymer
materials as a nano-filler. The sliding wear properties of CNTs/
polypropylene polymer composites in dry condition were
* Corresponding author.
E-mail address: quanwang@cityu.edu.hk (Q. Wang).
researched by Gandhi et al. [8]. The results revealed that the
tribological properties can be enhanced with an increase in the
weight percentage of CNTs through investigating the wear loss and
friction coefficient and observing the worn surface. Lee et al.
experimentally studied the effect of CNT length on the tribology
properties of polyamide/CNT nano-composites [9]. It was found
that the storage modulus, loss modulus and thermal conductivity of
the polymer composites can be increased by applying CNTs as re-
inforcements. Wear resistance of the composites can also be
improved by introduction of longer CNTs, especially at higher
temperature.
Recently, owing to the fascinating properties of high Young's
modulus, hardness and flexibility, and cost-effectiveness [10e12],
graphene sheet (GS) with a structure of one-atom-thick planar
sheet of sp2-bonded carbon atoms is also considered as another
superior nano-filler for enhancing the mechanical and tribological
properties of polymer materials. A number of studies have been
conducted to evaluate the tribological properties of graphene/
polymer composites. Preparation and tribological properties of
graphene oxide (GO)/nitrile rubber (NBR) nano-composites were
studied by Li et al. [13]. The experimental results showed that both
the friction coefficient and wear rate of the nano-composites

http://dx.doi.org/10.1016/j.carbon.2016.10.039
0008-6223/© 2016 Elsevier Ltd. All rights reserved.
 Y. Li et al. / Carbon 111 (2017) 538e545
decrease significantly under dry sliding condition first, then in-
crease with increasing Go contents. Pan et al. [14] conducted a
research on mechanical and tribological properties of monomer
casting nylon/graphene oxide composites. The results showed that
a notable effect on reinforcing the monomer casting nylon matrix
and tribological properties can be obtained with a low content of
graphene oxide.
Although lots of experimental works have been conducted on
tribological properties of polymer composites, few studies have
been dedicated from an atomic level. The small length and time
scales associated with the atomic dynamics limit the possible in-
vestigations. With the development of nanoscience and nano-
technology, molecular dynamics (MD) simulations are considered
to be an effective method for investigating material properties of
materials in an atomic scale. Microscopic information and details of
molecular interactions inside materials are able to be monitored by
simulations in addition to experiment studies. MD simulations
have become indispensable in studying the nano-materials and
providing interpretations of experimental results [15]. Li et al. [16]
developed a three-layer molecular model to provide un-
derstandings of the improved tribological properties of CNT/poly-
mer composites by incorporation of CNTs as reinforcements using
MD simulations. The atom movement velocities, atom concentra-
tion, peak temperature and average cohesive energy in the friction
interface region between polymer matrix and iron layers have been
calculated and discussed to reveal the mechanism of improved
tribological properties. Liu et al. [17] conducted an MD simulation
on graphene/polyethylene (PE) composites to reveal the mecha-
nism of improved mechanical properties. The results showed that
the toughness increases significantly with an increase in the vol-
ume fraction of graphene sheets by examining the interaction
strength between polymer chains and graphene. Huang et al. [18]
studied the thermal conduction in phase change materials of gra-
phene paraffin polymer composites using MD simulations. It
revealed that non-covalently-functionalized graphene surfaces
would affect the thermal conductance owing to the heat transfer
ability between paraffin and graphene by its high-frequency bond-
stretching vibrations. However, most of the available MD works on
graphene reinforced composites were mainly forced on their me-
chanical and thermal properties. Still very few microscopic studies
have been conducted on the tribological properties of graphene/
polymer composites using MD simulations to the authors'
knowledge.
Hence, in the research, we first study the mechanical and
tribological properties of the graphene/polymer composites, i.e.
Young's modulus, shear modulus and hardness using MD simula-
tions. Layer models containing iron atoms as the top nanorod and
substrate and the graphene/polymer composites as the core are
then constructed to further study the friction coefficient and
abrasion rate by sliding the top Fe nanorod on the surface of the
polymer matrix. To explore and discuss the mechanism of the
improved tribological properties of graphene/polymer composites,
the interaction energy between graphene sheet and polymer ma-
trix are especially monitored and interpreted.
2. Modeling
The condensed-phased-optimized molecular potential for
atomistic simulation studies (COMPASS) force field, which is the
first ab initio force-field that enables accurate simultaneous pre-
dictions of a broad range of molecules and polymers, is employed in
the following MD simulations. In the COMPASS force field [19], the
total potential energy is composed of both valence and non-bonded
interaction terms. The valence expressions can be divided into the
following parts: diagonal (bond stretching, bond angle bending,
539
torsion angle rotations, and Wilson out-of-plane angle potentials)
and off-diagonal cross-coupling (Interactions between diagonal
terms) terms. The non-bonded interactions are included with van
der Waals (vdW), hydrogen bond energy and long range electro-
static interactions (Coulombic functions). The vdW energy is rep-
resented by a sum of repulsive and attractive Lennard-Jones terms
[20]. This force field has been proven to be applicable in describing
the mechanical properties of graphene and polymers [21,22].
To investigated the enhanced mechanical properties by intro-
duction of graphene as reinforcements, two molecular models of
pure polymer matrix and graphene/polymer composites are first
developed and shown in Fig. 1 (a) and (b). In the modeling, an unit
cell in a size of 5
5
5 nm3 containing a single-layer graphene
and an empty unit cell in the same size are initially constructed.
The graphene in a size of 2.26 nm
3.44 nm shown in Fig. 1 (d) is
edge-functionalized by hydrogen element in order to reach a
better mechanical property [23]. A number of the NBR (Acrylo-
nitrile and Butadiene as the repeat unit, CH2¼CHeCHeCH2 and
C3H3N) chains composed of 30 monomer units in a 1:1 allocation
ratio are packed into the simulation cells with a predefined den-
sity of 0.98 g/cm3 respectively. The Amorphous Cell Packing task
in a software of Accelrys Materials Studio (MS) is adopted in the
packing processes. The molecules in a cell are built with a Monte
Carlo style, by minimizing close contacts among atoms, whilst
keeping a realistic distribution of torsion angles. To obtain a global
minimum energy configuration, a geometry optimization is first
performed using the method of conjugate-gradient [24] with a
convergence criteria of 0.00001 kcal/mol. The two unit cells are
then allowed to equilibrate over NPT simulations (isothermal-
isobaric ensemble) at a room temperature of 298 K and atmo-
spheric pressure of 101 KPa for 2ns with a time step of 1 fs. Well-
equilibration molecular systems of the pure polymer matrix and
graphene/polymer composites can be obtained after a geometry
optimization. These simulation processes are aimed to remove
internal stresses in the polymer matrix. After the equilibration
process, the constant-strain minimization method is then applied
to the system to calculate the Young's modulus and shear modulus
of the two polymer composites. The MD simulation processes are
performed with the Forcite module of MS. In addition, a potential
cutoff radii of 1.25 nm is applied in the calculation of the non-
bonded interaction. Andersen feedback thermostat [25] and
Berendsen barostat algorithm [26] are applied in the system
temperature and pressure conversion. The Ewald summation
method [27] with an accuracy of 0.001 kcal/mol is used in calcu-
lations of the electrostatic interactions. Periodic boundary con-
ditions are adopted in all the molecular models in MD simulations.
In order to further study the improved tribological properties by
introduction of graphene as reinforcements, another two three-
layer models are constructed and shown in Fig. 2 (a) and (b)
respectively. It is known that iron is widely used as the main
antifriction material in the field of progressing cavity pump tech-
nology [28]. The metal elements in the two models are hence
designed by Fe atoms. In the two models, the middle layer in Fig. 2
(a) is developed by NBR matrix composed 20 monomer units in a
1:1 allocation ratio; and the other one in Fig. 2 (b) is made of the
same NBR matrix containing a graphene sheet in its middle posi-
tion. The bottom layer and top iron nanorod are designed in the
sizes of 7.1
5.1
2 nm3 and 0.28
0.28
4.2 nm3 respectively.
Then, a geometry optimization with an energy convergence toler-
ance of 1.0e-4 kcal/mol and a force convergence tolerance of
0.0001 kcal/mol/Å is applied for finding a global minimum energy
configuration for the two models. To further equilibrate the mo-
lecular systems, a 5-cycle anneal process is then followed under the
constant volume and the constant temperature (NVT ensemble)
from 150 K to 350 K for 200ps. In the anneal process, the polymer
540 Y. Li et al. / Carbon 111 (2017) 538e545

Fig. 1. Molecular conformations of the: (a) pure polymer matrix, (b) graphene/polymer composites, (c) Interface region between GS and polymer matrix, (d) Edge-functionalized
graphene by hydrogen atoms. In the snapshots, white and blue color present the polymer chains, Graphene is presented by pine color. (A colour version of this figure can be viewed
online.)

chains of the composites can be further relaxed in a wide temper-
ature range to obtain a local energy minimum. To fulfill the friction
process, a shear loading is then employed to the upper iron nano-
rod by moving it with a speed of a 0.1 Å/ps for 600ps under a
normal loading of 0.13 GPa. The temperature and time step of the
MD simulations are set to be 298 K and 1fs respectively. During the
MD simulations, the forces in the sliding direction and the trajec-
tories of atoms of the upper iron nanorod and polymer matrix are
calculated and recorded to investigate the friction coefficient and
abrasion loss. The friction coefficient can be expressed as: m ¼ FN/FT,
(where m is the friction coefficient; and FN and FT are the normal
force and friction force). The worn polymer molecules can be
determined by recognizing the molecules which are moved out of
the polymer matrix. Then, the abrasion rates can be calculated by
the ratio of the numbers of the worn molecular to the total mo-
lecular of the polymer matrix. To elucidate the results of the MD
simulations, the interaction potential energy of the interfacial re-
gion between the polymer matrix and graphene reinforcement, the
angle, bond and kinetic energy of the polymer matrix are calculated
and discussed accordingly.

Fig. 2. Configurations of molecular models: (a) the initial structure of pure NBR matrix, (b) the initial structure of graphene/polymer composites. Iron atoms, polymer matrix and
graphene sheet are represented by gold, blue and light green color respectively. (A colour version of this figure can be viewed online.)
 Y. Li et al. / Carbon 111 (2017) 538e545 541

3. Results and discussions interpreted hereinafter. It is reported that an adsorption can be

observed between the polymer chains and GS through the vdW
3.1. Calculations of Young's modulus interaction energy [32]. An interfacial region can thus be formed
based on the generation of the interaction energy between the
It is well acknowledged that mechanical properties of polymer polymer matrix and GS as shown in Fig. 1 (c). The polymer chains
materials play an important role in their tribological behaviors of the graphene/polymer composites are hence strongly bonded
[29]. The enhanced Young's modulus of the polymer matrix by around the GS leading the polymer matrix to increase its resis-
incorporation of GS as reinforcements is first studied using MD tance to deformation than that of the pure polymer matrix. It is
simulations. Two molecular models of the pure polymer matrix also indicated by another report [33], the tensile strength can be
and graphene/polymer composites are built and shown in Fig. 1(a) enhanced due to the restricted movement of polymer chains by
and (b) respectively. The isothermal-isobaric ensemble (NPT) the strong interactions between GS and polymer matrix. Hence,
equilibration and geometry optimization processes are then strong resistance of deformation and initiation of potential cracks
conducted on the two molecular models in order to find the global in the polymer matrix during a tensile process can be achieved
minimum energy configurations. The details of the MD equili- by the introduction of the GS as reinforcement.
bration processes on the molecular models are introduced in the
modeling sections. After the equilibration processes, a series of
3.2. Calculations of shear modulus
small tensile strains of 0.03% (constant-strain method) are applied
to the molecular models in the direction of the x-axis as shown in
To further estimate the enhancement of mechanical properties
Fig. 1 (a). The tensile strain is fulfilled by uniformly extending the
of the polymer composites by incorporation of GS as re-
dimensions of the simulation cell in the loading direction and re-
inforcements, the shear modulus of the pure polymer matrix and
scaling the new coordinates of the atoms of the polymer com-
graphene/polymer composites are studied using MD simulations.
posites to fit within the new dimensions. In the process, the po-
The molecular structures of the pure polymer matrix and gra-
tential energy of the polymer composites can be calculated. The
phene/polymer composites equilibrated and shown in Fig. 1(a)
stresses in the x-axis direction can be calculated based on the
and (b) in the modeling section are adopted. The constant strain
virial stress definition. Finally, the strain-stress curves of the pure
approach is adopted by applying four strains ε (0.003, 0.001,
polymer matrix and graphene/polymer composites are obtained
0.001, 0.003) in the six directions of x, y, z, yz, xz, xy of the two
and shown in Fig. 3.
molecular models showing in Fig. 1 (a) respectively. Every strained
From Fig. 3, it clearly shows that both the stresses of the pure
structure is then optimized to keep the cell parameters fixed. The
polymer matrix and graphene/polymer composites display a
stresses in all directions can be calculated based on the virial
virtual linear variation from 0 MPa to 2.8 MPa and 7.5 MPa with
stress definition. The elastic 6*6 stiffness (Cij) and compliance (Sij)
the increment of the strains from 0 to 0.64. The variations of the
matrices are then built up from a linear fit between the applied
stress-strain curves are in an available range in reference [30].
strain and resulting stress patterns by the equations of si ¼ Cijεj
The Young's modulus of the pure polymer matrix and graphene/
and εi ¼ Sijsj. Then, the approximations of Voigt (GV) [34] and
polymer composites can be obtained to be 4.6 MPa and 11.5 MPa
Reuss (GR) [35] shown in Equations (1) and (2) below are then
respectively by calculating the slope ratio of the fitting lines of
utilized to estimate the upper and lower limits of the shear
their stress-strain curves. Hence, an increase of 150% in the
modulus. The actual effective shear modulus can be calculated by
Young's modulus of the polymer matrix can be obtained by
Hill (GR) method [36] shown in Equation (3) by the arithmetic
introduction of GS as reinforcement. The feasibility of GS on
mean of GV and GH values.
enhancement of the Young's modulus of polymer matrix was also
identified in an experimental study [31]. The increase in the GV ¼ ½C11 þ C12 þ 2 C33  4 C13 þ 12 C55 þ 12 C66 =30 (1)
Young's modulus of the polymer matrix by graphene can be

GS/polymer composites
7
Pure polymer matrix
Fitted curve of GS/polymer composites
6
Fitted curve of pure polymer matrix
y=11.5x+0.21

5
Stress (MPa)

2
y=4.6x+0.11

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7
Strain

Fig. 3. The stress-strain behavior of the pure polymer matrix and graphene/polymer composites under tensile loadings. (A colour version of this figure can be viewed online.)
542
Table 1
The depths of the indentations of the pure polymer matrix and graphene/polymer composites under different impact loadings.
Impact loading (kcal/mol/Å) Pure polymer (depth of indentation)
5 0.013 Å
10 0.035 Å
20 0.052 Å
GR ¼ ½4ðS11 þ S22 þ S33 Þ  4ðS12 þ S22 þ S31 Þ þ 3ðS44 þ S55
þ S66 Þ=15
GH ¼ ½GV þ GR =2
Finally, the shear modulus (GH) of the two polymer composites
are estimated to be 1.6523 and 1.3765 GPa respectively. An increase
of 27.6% in the shear modulus of the polymer composites can be
obtained by introduction of GS. The enhancement in the shear
modulus can be understood similarly. With a strong bonding
interaction (vdW Repulsive force) between the GS and polymer
chains, smaller shear deformation is induced in the reinforced
composite. It is also well known that the polymer composites is
mainly subjected to the loadings in shearing direction in the pro-
cess of friction by metal materials. Hence, an enhanced shear
deformation resistant property is essential an enhancement of
tribological property by introduction of GS as reinforcement.
3.3. Calculations of hardness
The enhancement of hardness of the polymer matrix by intro-
duction of the GS as reinforcement is also studied using MD sim-
ulations. In this regard, the three-layer molecular structures shown
in Fig. 2 (a) and (b) and the equilibration processes introduced in
the modeling section are adopted. To estimate the property of
hardness of both the pure polymer matrix and graphene/polymer
composites, the polymer matrices of the two layer structures are
subjected to three normal impact loadings by the top iron nanorod
respectively. The impact loadings are set to be 5, 10 and 20 kcal/
mol/Å. The depths of the indentations of the two layer structures in
Fig. 4. The variation of the interaction potential energy of the interfacial region between the GS reinforcement and polymer matrix during the friction process subjected to shear
loading in MD simulation. (A colour version of this figure can be viewed online.)
Y. Li et al. / Carbon 111 (2017) 538e545
Graphene/polymer (depth of indentation) Decrease (%)
0.009 Å 38%
0.024 Å 31%
0.038 Å 36%
each impact loading are then measured and shown in Table 1.
From Table 1, it can be seen that the depths of the indentations
of both the two layer structures tend to increase from 0.013 to
0.052 Å and 0.009 to 0.038 Å with increases in the normal impact
(2)
loadings from 5 to 20 kcal/mol/Å. The average depths of the
indentation of the graphene/polymer composites are 35% smaller
(3) than that of the pure polymer matrix. The enhancement of hard-
ness of the polymer matrix by introduction of GS was also pointed
by other studies [37]. It can be understood that with the intro-
duction of the GS, the repulsion forces from the interaction energy
between the polymer matrix and GS play an important role in
leading the chains of the polymer matrix to a better performance of
resistance to external forces when subjected to the normal load-
ings. It is also reported that a better load transfer and viscosity
reductions of polymer composites can be obtained through
enhancing their hardness [38e40]. Hence, smaller values of stress
concentration, less adhesion on metal counterface and more uni-
form stress distribution in the graphene/polymer composites can
be obtained accordingly during a friction process.
3.4. Discussions of the tribological properties
In order to investigate the enhancement of tribological proper-
ties of polymer composites by incorporation of GS as reinforce-
ment, the three-layer structures shown in Fig. 2 (a) and (b) and the
MD equilibration processes introduced in the modeling section are
applied to calculate the friction coefficients and abrasion wear rates
of the pure polymer matrix and graphene/polymer composites. To
apply the friction process, the middle part of the layer structure is
subjected to a shear loading by the upper nanorod by moving it for
600 ps at a room temperature of 298 (NVT) and a velocity of 0.1 Å/
ps under a normal loading of 0.13Gpa. During the MD simulations,
 Y. Li et al. / Carbon 111 (2017) 538e545 543

Fig. 5. The variations of the angle, bond and kinetic energy of the polymer chains of both the pure polymer matrix and graphene/polymer composites during the friction process
subjected to shear loading in MD simulation. (A colour version of this figure can be viewed online.)

the forces in the sliding direction and the trajectories of the atoms
of the polymer composites are calculated and recorded to deter-
mine the friction coefficient and abrasion loss. The equation:
m ¼ FN/FT, where m is the friction coefficient; and FN and FT are the
normal force and friction force, is applied to calculate the friction
coefficients. The molecules reduced from the model lattices are
recognized as the worn polymer molecules from the polymer ma-
trix during the simulations. The abrasion rates are then given by the
ratio of the numbers of the worn molecular to the total molecular of
the polymer matrix. The friction coefficients and abrasion rates of
the graphene/polymer composites and pure polymer matrix are
hence obtained to be 0.286, 0.44 and 4.2% and 8.1% respectively.

Fig. 6. (a) RDF values of the top iron nanorod and C atoms of the pure polymer matrix and graphene/polymer composites during the friction process in MD simulations. (b) and (c)
The snapshot of the final states of the pure polymer matrix and graphene/polymer composites subjected to shear loading by the top iron nanorod during the friction process in MD
simulation. (A colour version of this figure can be viewed online.)
544 Y. Li et al. / Carbon 111 (2017) 538e545
Decreases of 35% and 48% in the friction coefficient and abrasion
rates are obtained by introduction of the GS. In addition, decreases
of about 13% and 76% in the friction coefficients and abrasion rates
of the polymer composites by introduction of GS as reinforcements
compared by introduction of carbon nanotubes can be obtained
[41].
In order to explore the mechanism on the improvement of the
tribological properties of polymer composites, the interaction po-
tential energy (Uinterfacial) of the interfacial region between the GS
reinforcement and polymer matrix are calculated based on the
following equation:
Uinterfacial ¼ Utotal  UGS  Upolymer (4)
where Utotal is the total potential energy of the polymer composite;
UGS is the potential energy of the GS reinforcement; and Upolymer is
the potential energy of the polymer matrix. Then, the variation of
the interaction energy between the GS and polymer matrix of the
graphene/polymer composites is plotted in Fig. 4.
From Fig. 4, it shows that the interaction energy between that
GS and polymer matrix varies from 453 to 500 kcal/mol, showing
an increment of 10% during the friction process. It can be under-
stand that more interactions between the GS reinforcement and
polymer matrix are initiated when the polymer composites are
subjected to the friction by the top iron nanorod. It is hence ex-
pected that lots of the polymer chains of the polymer matrix are
strongly adsorbed and bonded by GS reinforcement via the elec-
trostatic and vdW forces leading the graphene/polymer composites
to a more stable state. To verity the hypothesis on the variation of
the interaction energy between GS and polymer matrix, the vari-
ations of the angle, bond and kinetic energy of the polymer chains
of both the pure polymer matrix and graphene/polymer compos-
ites are calculated and shown in Fig. 5.
From Fig. 5, it can be seen that the angle, bond and kinetic en-
ergy of the polymer chains of the pure polymer matrix increase
from 4504 to 5536 Kcal/mol, 1962 to 3304 Kcal/mol and 10646 to
13943 Kcal/mol respectively. In contrast, decreases from 4685 to
4401 Kcal/mol, 3356 to 2929 Kcal/mol and 11386 to 11282 kcal/mol
in the angle, bond and kinetic energy of the polymer chains of the
graphene/polymer composites are observed. It is indicated that
decreases of about 10%, 5% and 13.5% in the average values of the
angle, bond and kinetic energy of the polymer matrix are obtained
by introduction of the GS reinforcement during the friction pro-
cesses. It can then be interpreted that the polymer chains in the
graphene/polymer composites tend to be stiffer in respond to de-
formations than that of the pure polymer matrix. It can be proven
that the polymer chains of the graphene/polymer composites tend
to be well absorbed and bonded around the GS reinforcement
during the friction process. In addition, it is reported that adsorp-
tion phenomenon can be observed around the interface between
metal and polymer materials [42]. The radius distribution function
(RDF) spectra between iron element and C atoms of the polymer
chains of the pure polymer matrix and graphene/polymer com-
posites are then calculated and shown in Fig. 6. The space range
from 3 A to 8 A is used as the potential interactions of the polymer
matrices. From Fig. 6, it indicates that the average RDF values of the
pure NBR matrix and graphene/polymer composites are obtained
to be 1.24 and 1.1 respectively. A decrease around 11% in the RDF
values of the graphene/polymer composites is obtained. It can be
concluded that less polymer chains of the graphene/polymer
composites interact with the top iron nanorod during the MD
simulations leading to less worn molecular than that of the pure
polymer matrix. It is in a good agreement with the above discus-
sions that more polymer chains of the graphene/polymer com-
posites are absorbed and bonded due to the interaction energy
between the polymer chains and GS reinforcement, as seen in
Fig. 6(b) and (c), leading to a better wear-resisting property.
4. Conclusion
In the research, the improvement of the mechanical and tribo-
logical properties of the polymer composites by introduction of GS
as reinforcement is studied using MD simulations. Molecular
models of pure polymer matrix and graphene sheet reinforced
polymer composites and a layer model containing iron atoms as the
top nanorod and substrate and the graphene/polymer composites
as the core are constructed to study the Young's modulus, shear
modulus, hardness, friction coefficient and abrasion rates of both
the two polymer composites. The results show that about increases
of 150% in Young's modulus, 27.6% in shear modulus and 35% in
hardness of the polymer composites are obtained respectively by
incorporation of graphene sheet reinforcement. Decreases of
around 35% and 48% in the average friction coefficient and abrasion
rate of the polymer composites are also achieved owing to the
introduction of the GS as reinforcement. The interaction energy
between the graphene sheet and polymer matrix is calculated to
reveal the mechanism of the improvement of the tribological
property of the polymer composite. The angle, bond and kinetic
energy of the polymer chains of polymer composites and the RDF
values of the top iron nanorod and C atoms of the pure polymer
matrix and graphene/polymer composites are calculated and
interpreted accordingly to prove the hypothesis on the improve-
ment of the tribological properties of the polymer composites.
Acknowledgments
This research is supported by the Program for Liaoning Inno-
vative Research Team in University-LNIRT (LT2014003) and Liaon-
ing Climbing Scholar (10142) Program.
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