Received October 1, 2020, accepted October 13, 2020, date of publication October 27, 2020, date of current version

November 20, 2020.

Digital Object Identifier 10.1109/ACCESS.2020.3034231

Molecular Dynamics Simulation of Dielectric

Constant Temperature Characteristics of
Cross-Linked Epoxy Resin/Functionalized Carbon
Nanotube Nanocomposite
MI DING1 , LIANG ZOU 1 , TONG ZHAO 1, (Member, IEEE), LI ZHANG1 , (Member, IEEE),
AND QINGMIN LI 2 , (Member, IEEE)
1 School of Electrical Engineering, Shandong University, Jinan 250061, China
2 State Key Laboratory of Alternate Electrical Power System With Renewable Energy Sources, North China Electric Power University, Beijing 102206, China
Corresponding author: Liang Zou (zouliang@sdu.edu.cn)
This work was supported in part by the National Science Foundation of China under Grant 51737005 and Grant 51977122, and in part by
the State Key Laboratory of Alternate Electrical Power System With Renewable Energy Sources under Grant LAPS19006.

ABSTRACT To explore the effect of doped with different functionalized carbon nanotubes on the
dielectric constant temperature characteristics of epoxy resin nanocomposite, epoxy resin (EP) group
nanocomposite doped with functionalized carbon nanotube (CNT) were designed through molecular dynam-
ics (MD) simulation. Four EP/CNT models were established after pure epoxy resin model (EP/neat),
doped with un-functionalized (UFCNT), amino amine functionalized (AFCNT), carboxyl functionalized
(CFCNT), and hydroxyl functionalized (HFCNT), wherein functionalized CNT grafting eight functional
groups, respectively. Dielectric constant at normal temperature (300 K) and temperature characteristics
(260 - 400 K) were calculated under LAMMPS. The results indicate that the dielectric constant properties of
the nanocomposite doped with CNT are improved compared with EP/neat. The relative dielectric constant
of the nanocomposite doped with carbon nanotube is all lower than EP/neat. The composite doped with
AFCNT (EP/AFCNT) shows the most obvious improvement including relative dielectric constant at 300 K
reduced by 10.13%. Besides, EP/AFCNT decreases the most at each temperature, with maximum reduction
percentage 11.9% and the minimum reduction percentage 10.1%.

INDEX TERMS Dielectric constant temperature characteristic, epoxy resin, functionalized carbon nanotube,
molecular dynamics simulation.

I. INTRODUCTION charge accumulation. In addition, the operating environment

The surface charge accumulation which can reduce the
flashover voltage along the insulator surface is the main
reason for the long-term operation failure of DC-GIL,
which is very unfavorable for the long-term stable opera-
tion of ultra-high voltage dc (UHVDC) gas-insulated equip-
ment [1]–[5]. Studies have shown that coating the insulator
surface with modified material doped with nanoparticles can
improve critical physical properties, which is an effective
method to inhibit surface charge accumulation [6], [7].
A small dielectric constant of the material is required to
maintain the uniformity of electric field and inhibit surface
The associate editor coordinating the review of this manuscript and
approving it for publication was Zheng H. Zhu . current studies, the temperature is usually set to be constant,
of the DC-GIL is complex. For example, the ambient tem-
perature of the area that the same long DC-GIL line passes
through is different, leading to the different operating tem-
perature, and the change of temperature will affect the dielec-
tric constant. What’s more, during the normal operation of
a basin-type insulator, conductor heating will decrease the
temperature distribution of the epoxy resin insulator by gra-
dient from the center to the edge, thus forming a temperature
gradient, which could affect the electric field distribution and
dielectric constant of the insulator [8]. Excessive temperature
gradient of DC-GIL insulator may lead to uneven surface
conductivity of insulator and local electric field distortion,
thus increasing the dielectric constant [9]. However, in most

This work is licensed under a Creative Commons Attribution 4.0 License. For more information, see https://creativecommons.org/licenses/by/4.0/
VOLUME 8, 2020 204839
 M. Ding et al.: MD Simulation of Dielectric Constant Temperature Characteristics
which reflects the physical property of the material itself,
and the effect of temperature on the dielectric constant is not
considered in detail [10], [11]. In consequence, it is necessary
to consider the influence of temperature on the dielectric con-
stant, which embodies the physical property of the insulator
material under working conditions.
Compared with many other dopants, carbon nanotube is
proven to obtain a positive effect on performances of polymer
matrix with splendid physical properties [12], [13]. Nicholas
A. Fasanella discovered that the epoxy resin composite doped
with discontinuous nanotube displayed an increased ther-
mal conductivity along the SWNT axis compared to neat
epoxy [14]. Jen-Yu Wang et al. explored that the dielectric
constant of polyimide decreased with the increasing graphene
oxide content in nanocomposite [15].
Not only that, functionalized carbon nanotube has been
subject to extensive research due to its unique structural and
electronic properties that lead to a wide range of poten-
tial applications from electronics to physical performances
enhancement in nanocomposite [16], [17]. Ketan S. Khare’s
research demonstrated that the functionalization of the CNTs
facilitates the transfer of both mechanical load and ther-
mal energy across the matrix-filler interface [18]. The ten-
sile strength of s-MWCNTs/PVDF composite was further
increased because the functionalized s-MWCNTs provided
bonding sites for polymer matrix, increasing the interaction
between fillers and surrounding matrix [19]. However, few
efforts have been devoted to investigating the influence of
epoxy resin doped with different types of functionalized car-
bon nanotube on dielectric constant temperature characteris-
tics [20], [21].
In recent years, molecular dynamics (MD) microscopic
simulation have provided effective means for studying the
influence of nanofillers on the physical properties of the
matrix. Not only can it quantitatively study the properties
of nanoscale interface mechanics, thermals, etc., but also
have important significance for the preparation and devel-
opment of composite material, reducing the dependence
on experiments, and reducing the cost and time of experi-
ments [22], [23]. Nevertheless, the effect of the functional
groups on the dielectric constant temperature characteristics
of epoxy composites could not be clearly explained only
through experimental studies. MD technology is used to sim-
ulate the physical and chemical properties of material at the
molecular and even atomic scale, which could further explain
the influence of functional groups on the physical properties
of material.
The effect of carbon nanotube grafted with different func-
tional groups on the properties of the material is different.
Besides, the working temperature of the DC-GIL will also
affect the dielectric constant of the insulating material. Taking
these factors into account, and in order to more clearly explain
the influence of different functional groups on the dielectric
constant, the dielectric constant temperature characteristics of
epoxy resin nanocomposite doped with functionalized carbon
nanotube were investigated through MD simulation. Firstly,
204840
FIGURE 1. a) Optimized geometry and label the reaction sites of DGEBA
and 33DDS b) the corresponding relationships between color and atom.
four kinds of epoxy resin/carbon nanotube models were
established after the model of pure epoxy resin constructed,
doped with 25 Å un-functionalized, amino amine functional-
ized, hydroxyl functionalized, as well as carboxyl functional-
ized, wherein functionalized carbon nanotube grafting eight
functional groups, respectively. Secondly, this was followed
by the calculation of dielectric constant at normal temperature
(300 K) and temperature characteristic (260 - 400 K) of
the above five models. The effect of different dopants on
the epoxy resin matrix was discussed after comparing the
performance of physical properties.
II. METHODOLOGY OF MODEL CONSTRUCTION AND
DIELECTRIC CONSTANT CALCULATION
A. MODELING APPROACH
The COMPASSII force field was employed in the modeling
process in which the total energy of molecular system is as
follows [24]:
Etot = Eb + Eθ + Eφ + Eω + Ec + Eh + Ee + Ev (1)
where, Eb : bond length stretching vibration energy, Eθ : bond
angle bending vibration energy, Eφ : dihedral angle torsional
energy, Eω : out-of-plane angular offset vibration energy, Ec :
cross-valent bond interaction energy, Eh : hydrogen bond
mutual Energy, Ee : electrostatic interaction energy, and Ev :
van der Waals interaction energy.
1) MOLECULAR MODELING
The initial molecular models of bisphenol A epoxy resin
were established in which the monomer and curing agent
are bisphenol A diglycidyl ether (DGEBA) and 3,3’-
diaminodiphenyl sulfone (33DDS), respectively. After opti-
mizing the geometric structure, reasonable three-dimensional
molecular configurations of DGEBA and 33DDS were
obtained as shown in Fig. 1, where the corresponding rela-
tionships between color and atom are gray - carbon atom (C),
blue - nitrogen atom (N), red - oxygen atom (O), yellow -
sulfur atom (S), white - hydrogen atom (H), respectively. The
corresponding relationships are also used hereinafter.
VOLUME 8, 2020
M. Ding et al.: MD Simulation of Dielectric Constant Temperature Characteristics
FIGURE 2. Optimized carbon nanotube model structures: a) UFCNT
b) AFCNT c) CFCNT d) HFCNT.
Carbon nanotube and three kinds of functional groups,
including amino amine (-CONHCH2 CH2 NH2 ), hydroxyl
(-OH), as well as carboxyl (-COOH), were manually con-
structed, in which all carbon nanotubes were 25 Å in length.
As shown in Fig. 2, after optimizing the geometric struc-
ture, four types of three-dimensional molecular configura-
tion of Un-functionalized Carbon Nanotube (UFCNT) and
functionalized carbon nanotubes were obtained by grafting
eight functional groups on both ends of the carbon nanotube,
respectively, including Amino Amine Functionalized Car-
bon Nanotube (AFCNT), Carboxyl Functionalized Carbon
Nanotube (CFCNT), and Hydroxyl Functionalized Carbon
Nanotube (HFCNT).
2) CROSS-LINKED MODEL MODELING
According to Scheme 1, epoxy monomer and curing agent
molecule are cross-linked by condensation or coupling
reaction of the epoxy group [-CH(O)CH-] of DGEBA and
amino group (-NH2 ) of 33DDS with the ratio of 2:1, so as
to form a three-dimensional network structure. The scat-
tered epoxy monomers and curing agents were thereby cross-
linked. The name property of reaction C atom in DGEBA and
N atom in 33DDS involved in the reaction were respectively
set to Rc and Rn showed in Fig. 1. Then, we placed 70
VOLUME 8, 2020
SCHEME 1. Schematic diagram of the cross-linking reaction mechanism:
a) the reaction of the epoxy monomer with -NH2 group b) the reaction of
the epoxy monomer with -NH group.
TABLE 1. Mass percentages of carbon nanotube of the epoxy resin
nanocomposite models.
DGEBA and 35 33DDS after labeling reaction sites into a
40 Å periodic box, and proceeded with the cross-linking
reaction [25]. The cross-linking process is as follows: read
in the reaction atom list, set the reaction distance, perform
dynamic relaxation, and determine whether there were pairs
of reaction atoms (ie Rc and Rn) within the reaction distance.
If yes, the cross-linking reaction was carried out, and the
reaction distance would be increased after relaxation. If not,
the reaction distance was directly increased, and the process
would be re-circulated until the maximum reaction distance
or target cross-linking degree was reached.
Firstly, the initial molecular dynamics model of pure cross-
linked epoxy resin (EP/neat) was established through the
cross-linking process mentioned above. Afterwards, initial
molecular dynamics models of the four nanocomposites were
built with the four kinds of carbon nanotubes doped into sim-
ulation boxes which contain 70 epoxy monomers and 35 cur-
ing agents, respectively. The following abbreviations are
applied to represent the nanocomposite models: EP/UFCNT,
EP/AFCNT, EP/CFCNT and EP/HFCNT systems for EP/neat
doped with UFCNT, AFCNT, CFCNT and HFCNT. The mass
percentage of carbon nanotube in the models all was around
10%, as shown in Table 1.
3) MODEL RELAXATION PROCESSING
It is necessary to relax the model after the cross-linking
to eliminate the local internal stress of the model, which
could make the model stable and close to the real material.
In addition, the molecular dynamics calculation error of the
204841
 M. Ding et al.: MD Simulation of Dielectric Constant Temperature Characteristics
FIGURE 3. The epoxy resin nanocomposite models after optimization:
a) EP/neat b) EP/UFCNT c) EP/AFCNT d) EP/CFCNT e) EP/HFCNT.
dielectric constant after relaxation will be smaller and more
realistic. All the initial molecular dynamics models were
relaxed under the NPT ensemble in which the temperature,
pressure and simulation time for the relaxation were set to 300
K, 1 atm and 1 ns, respectively. The epoxy resin nanocompos-
ite models after optimization are shown in Fig. 3.
The fluctuation curves of temperature, energy and density
are usually used to judge whether the molecular dynam-
ics system has reached a steady state. The temperature and
energy fluctuation curve of EP/UFCNT and the density fluc-
tuation curve of the epoxy nanocomposite system during the
relaxation of 1 ns under the NPT ensemble are shown in
Fig. 4. The temperature, energy and density of each system
gradually tend to be balanced during the relaxation process.
After equilibrium, the temperature and energy fluctuation
range of EP/UFCNT are within 1.1% and 6.7%, respectively,
and the density fluctuation range of the epoxy system is
within 0.5%.
B. CALCULATION OF DIELECTRIC CONSTANT
The formula for calculating the static relative dielectric con-
stant of composite is [26]: D E D E 
1 2
ε =1+ M2 − M (2)
3VkB T ε0
204842
FIGURE 4. The fluctuation curve of resin system relaxed for 1 ns:
a) temperature fluctuation curve of EP/UFCNT b) energy fluctuation curve
of EP/UFCNT c) density fluctuation curve of epoxy resin systems.
where, M: the dipole moment of the system at one-time step,
<M2 >: average value of the dipole moment squared, <M>2 :
square of the mean dipole moment values, V : the volume,
kB : the Boltzmann constant, T : the temperature, and ε0 : the
vacuum dielectric constant.
Under the NVT ensemble, the five models were performed
dynamic relaxation at 300 K for 100 ps in order to reach a
stable state, which was stored as a restart file as the initial state
for subsequent calculation. Afterwards, the five models were
simulated through MD respectively under the NVT ensemble
at 300 K for 75 ps in the open-source large-scale atomic-
molecular massively parallel simulator (LAMMPS) [27]. The
relative dielectric constant at 300 K was calculated referring
to (2) after counting the dipole moment M of the whole
system. In addition, the relative dielectric constant of epoxy
VOLUME 8, 2020
M. Ding et al.: MD Simulation of Dielectric Constant Temperature Characteristics
TABLE 2. Cross-linking degree of the epoxy resin nanocomposite models.
resin nanocomposite at different temperatures was obtained
by setting the simulation calculation temperature to 260,
280, 300, 320, 340, 360, 380, 400 K for a total of eight
temperatures.
III. RESULTS AND DISCUSSION
A. NORMAL TEMPERATURE (300 K)
According to the calculation method of dielectric constant,
the simulation was performed for 10 times repeatedly taking
the average of 10 parallel simulations as the result, as shown
in Fig. 5.
At 300 K, the relative dielectric constant of EP/neat is
2.468 in good agreement with 2.1-6.0 as observed by other
researchers [28]. The relative dielectric constant of the epoxy
resin nanocomposite system doped with carbon nanotube is
all lower than EP/neat, ranking as EP/neat > EP/UFCNT >
EP/HFCNT > EP/CFCNT > EP/AFCNT, which decreases
by 3.77%, 4.70%, 6.73%, and 10.13%, respectively. The
doping of carbon nanotube leads to a cavity and an increase
in the number of surface traps, in which the deep trap can
capture carriers and reduce the kinetic energy of the carrier,
thereby decreasing the dielectric constant. Besides, due to the
strong charge transferability and adsorption ability of carbon
nanotube, the dipole moment fluctuation of the nanocompos-
ite system doped with carbon nanotube decreases. That is to
say, the polarization of the composite system is difficult under
the action of the external electric field, which means smaller
dielectric constant.
The relative dielectric constant of the nanocomposite mod-
els doped with functionalized carbon nanotubes is smaller
than that of EP/UFCNT. The interface between function-
alized carbon nanotube and epoxy matrix is larger, which
could limit the movement of molecular chains, reduce the
dipole moment, and thus decrease the dielectric constant.
In addition, the relative dielectric constant of EP/AFCNT is
2.218 with the largest decrease of 10.13% compared with
EP/neat. Among the three functional groups grafted to car-
bon nanotubes, the amino group (-NH2 ) in the amino amine
functional group can undergo the cross-linking reaction with
the epoxy resin monomer. EP/AFCNT has the highest degree
of cross-linking 92.1%, and the cross-linking degree of the
five models is shown in Table 2. The cross-linking composite
system of EP/AFCNT reduces the dipole moment fluctua-
tion furtherly, so that the dielectric constant decreases more
obviously.
VOLUME 8, 2020
FIGURE 5. Relative dielectric constant of the epoxy resin nanocomposite
at 300 K.
B. TEMPERATURE CHARACTERISTIC (260 - 400 K)
The temperature range was set to as 260, 280, 300, 320,
340, 360, 380, 400 K for a total of eight temperatures.
According to the simulation calculation method of dielec-
tric constant, the simulation was performed for 10 times
repeatedly taking the average of 10 parallel simulations as
the result. Fig. 6 and Fig. 7 exhibit the variation of relative
dielectric constant temperature characteristics of each model
and the comparison of relative dielectric constant temperature
characteristics of five epoxy resin nanocomposite models,
respectively.
The large error line range at some temperatures is mainly
due to the contingency of molecular simulation calculation
and the limitation of computer computing resources. The
calculation error can be ameliorated by increasing the number
of simulation calculations. In addition, the extension of the
model relaxation time can also reduce the calculation error
of the molecular simulation, thereby a longer relaxation time
(1ns) was adopted in this article.
It can be seen from Fig. 6, regardless of the doping of
carbon nanotubes, the relative dielectric constants of the
composite materials gradually increase with increasing tem-
perature, with the similar increased amplitude. The growth
range of the five models are: EP/neat–0.387, EP/UFCNT–
0.384, EP/AFCNT–0.388, EP/CFCNT–0.356, EP/HFCNT–
0.344. At low temperature, dielectrics kept in good condition.
With the increase of ambient temperature, the insulator tem-
perature also increases, which causes the electrons trapped in
the impurity level to be stimulated by heat propagation, and
then could reach the conduction band to form hot electrons.
The increase of volume and surface conductance resulted in
the electron migration through the in-sulating layer, resulting
in the uneven distribution of electric field and the increase of
dielectric constant [29].
From the comparison diagram (Fig. 7), at each tempera-
ture, the relative dielectric constant of epoxy resin nanocom-
posite doped with carbon nanotube is all lower than EP/neat.
Doping of carbon nanotubes could limit the movement of
epoxy chains and thus reduce the dipole polarization, and
the cross-linking reaction between the amino group in the
amino amine functional group and epoxy resin matrix fur-
204843
 M. Ding et al.: MD Simulation of Dielectric Constant Temperature Characteristics

FIGURE 6. Relative dielectric constant temperature characteristics of the epoxy resin nanocomposite:
a) EP/neat b) EP/UFCNT c) EP/AFCNT d) EP/CFCNT e) EP/HFCNT.

the dielectric constant, and the relative dielectric constant

decreases with the fluctuation of the dipole moment decreas-
ing. Therefore, in the five models, the relative dielectric
constant of EP/AFCNT decreases the most at each temper-
ature. The maximum reduction percentage is 11.9% and the
minimum reduction percentage is 10.1%.

FIGURE 7. Comparison of dielectric constant temperature characteristics
of five epoxy resin nanocomposite.
ther reduces the movement of molecular chain. According
to formula (2), the dipole moment (M) has an effect on
IV. CONCLUSION
The molecular dynamics simulation of cross-linked epoxy
resin/functionalized carbon nanotube nanocomposite model
was performed to calculate the dielectric constant tempera-
ture characteristics. The effects of different carbon nanotubes
doping on the properties of epoxy resin nanocomposite were
calculated and compared.

204844 VOLUME 8, 2020

M. Ding et al.: MD Simulation of Dielectric Constant Temperature Characteristics
(1) At normal temperature (300 K), the relative dielectric
constant of nanocomposite doped with carbon nanotube is
lower than that of EP/neat, and the relative dielectric con-
stant of the nanocomposite doped with functionalized car-
bon nanotubes is smaller than that of EP/UFCNT. Besides,
EP/AFCNT decreased the most by 10.13% compared with
EP/neat.
(2) For each nanocomposite model, the relative dielectric
constant gradually increases with increasing temperature, and
the relative dielectric constant of the nanocomposite doped
with carbon nanotube is all lower than EP/neat. Among
them, the relative dielectric constant of EP/AFCNT decreases
the most at each temperature. The maximum reduction per-
centage is 11.9% and the minimum reduction percentage is
10.1%.
REFERENCES
[1] R. Benato, C. Di Mario, and H. Koch, ‘‘High-capability applications of
long gas-insulated lines in structures,’’ IEEE Trans. Power Del., vol. 22,
no. 1, pp. 619–626, Jan. 2007.
[2] T. Magier, M. Tenzer, and H. Koch, ‘‘Direct current gas-insulated trans-
mission lines,’’ IEEE Trans. Power Del., vol. 33, no. 1, pp. 440–446,
Feb. 2018.
[3] Z.-Y. Liu, ‘‘Grid development and voltage upgrade,’’ in Ultra-High Volt-
age AC/DC Grids. Beijing, China: Electric Power Press, 2015, ch. 1,
pp. 11–12.
[4] B. Qi, C. Gao, C. Li, and J. Xiong, ‘‘The influence of surface charge accu-
mulation on flashover voltage of GIS/GIL basin insulator under various
voltage stresses,’’ Int. J. Electr. Power Energy Syst., vol. 105, pp. 514–520,
Feb. 2019.
[5] C. Li, C. Lin, Y. Yang, B. Zhang, W. Liu, Q. Li, J. Hu, S. He, X. Liu, and
J. He, ‘‘Novel HVDC spacers by adaptively controlling surface charges—
Part II: Experiment,’’ IEEE Trans. Dielectr. Electr. Insul., vol. 25, no. 4,
pp. 1248–1258, Aug. 2018.
[6] S. Zhang, M. M. Morcos, H. Anis, S. M. Gubanski, and K. D. Srivastava,
‘‘The impact of electrode dielectric coating on the insulation integrity of
GIS/GITL with metallic particle contaminants,’’ IEEE Trans. Power Del.,
vol. 17, no. 2, pp. 318–325, Apr. 2002.
[7] Y. Tu, F. Zhou, Y. Cheng, H. Jiang, C. Wang, F. Bai, and J. Lin, ‘‘The control
mechanism of micron and nano SiO2/epoxy composite coating on surface
charge in epoxy resin,’’ IEEE Trans. Dielectr. Electr. Insul., vol. 25, no. 4,
pp. 1275–1284, Aug. 2018.
[8] J. Dong, Z. Shao, Y. Wang, Z. Lv, X. Wang, K. Wu, W. Li, and C. Zhang,
‘‘Effect of temperature gradient on space charge behavior in epoxy resin
and its nanocomposites,’’ IEEE Trans. Dielectr. Electr. Insul., vol. 24, no. 3,
pp. 1537–1546, Jun. 2017.
[9] U. Straumann, M. Schuller, and C. M. Franck, ‘‘Theoretical investi-
gation of HVDC disc spacer charging in SF6 gas insulated systems,’’
IEEE Trans. Dielectr. Electr. Insul., vol. 19, no. 6, pp. 2196–2205,
Dec. 2012.
[10] C. Lin, Q. Li, C. Li, B. Zhang, W. Liu, Y. Yang, F. Liu, X. Liu, J. Hu, and
J. He, ‘‘Novel HVDC spacers by adaptively controlling surface charges—
Part III: Industrialization prospects,’’ IEEE Trans. Dielectr. Electr. Insul.,
vol. 25, no. 4, pp. 1259–1266, Aug. 2018.
[11] M. Schueller, U. Straumann, and C. Franck, ‘‘Role of ion sources for spacer
charging in SF6 gas insulated HVDC systems,’’ IEEE Trans. Dielectr.
Electr. Insul., vol. 21, no. 1, pp. 352–359, Feb. 2014.
[12] T. Tsafack, J. M. Alred, K. E. Wise, B. Jensen, E. Siochi, and
B. I. Yakobson, ‘‘Exploring the interface between single-walled car-
bon nanotubes and epoxy resin,’’ Carbon, vol. 105, pp. 600–606,
Aug. 2016.
[13] M. Yourdkhani and P. Hubert, ‘‘A systematic study on dispersion stability
of carbon nanotube-modified epoxy resins,’’ Carbon, vol. 81, pp. 251–259,
Jan. 2015.
[14] N. A. Fasanella and V. Sundararaghavan, ‘‘Atomistic modeling of ther-
mal conductivity of epoxy nanotube composites,’’ JOM, vol. 68, no. 5,
pp. 1396–1410, May 2016.
VOLUME 8, 2020
[15] J.-Y. Wang, S.-Y. Yang, Y.-L. Huang, H. W. Tien, W. K. Chin, and
C. C. M. Ma, ‘‘Preparation and properties of graphene oxide/polyimide
composite films with low dielectric constant and ultrahigh strength via in
situ polymerization,’’ J. Mater. Chem., vol. 21, no. 35, pp. 13569–13575,
Apr. 2011.
[16] M. Grujicic, Y.-P. Sun, and K. L. Koudela, ‘‘The effect of covalent function-
alization of carbon nanotube reinforcements on the atomic-level mechani-
cal properties of poly-vinyl-ester-epoxy,’’ Appl. Surf. Sci., vol. 253, no. 6,
pp. 3009–3021, Jan. 2007.
[17] O. Breuer and U. Sundararaj, ‘‘Big returns from small fibers: A review of
polymer/carbon nanotube composites,’’ Polym. Composites, vol. 25, no. 6,
pp. 630–645, Dec. 2004.
[18] K. S. Khare, F. Khabaz, and R. Khare, ‘‘Effect of carbon nanotube func-
tionalization on mechanical and thermal properties of cross-linked Epoxy–
Carbon nanotube nanocomposites: Role of strengthening the interfacial
interactions,’’ ACS Appl. Mater. Interfaes, vol. 6, no. 9, pp. 6098–6110,
May 2014.
[19] H. Guo, Q. Wang, J. Liu, C. Du, and B. Li, ‘‘Improved interfacial properties
for largely enhanced thermal conductivity of poly(vinylidene fluoride)-
based nanocomposites via functionalized multi-wall carbon nanotubes,’’
Appl. Surf. Sci., vol. 487, pp. 379–388, Sep. 2019.
[20] W. Zhang, X. Deng, G. Sui, and X. Yang, ‘‘Improving interfacial and
mechanical properties of carbon nanotube-sized carbon fiber/epoxy com-
posites,’’ Carbon, vol. 145, pp. 629–639, Apr. 2019.
[21] F.-H. Zhang, R.-G. Wang, X.-D. He, C. Wang, and L.-N. Ren, ‘‘Interfacial
shearing strength and reinforcing mechanisms of an epoxy composite
reinforced using a carbon nanotube/carbon fiber hybrid,’’ J. Mater. Sci.,
vol. 44, no. 13, pp. 3574–3577, Jul. 2009.
[22] H. K. Choi, H. Jung, Y. Oh, H. Hong, J. Yu, and E. S. Shin, ‘‘Interfacial
effects of nitrogen-doped carbon nanotubes on mechanical and thermal
properties of nanocomposites: A molecular dynamics study,’’ Compos. B,
Eng., vol. 167, pp. 615–620, Jun. 2019.
[23] S. Yang, J. Choi, and M. Cho, ‘‘Elastic stiffness and filler size effect of
covalently grafted nanosilica polyimide composites: Molecular dynam-
ics study,’’ ACS Appl. Mater. Interfaces, vol. 4, no. 9, pp. 4792–4799,
Sep. 2012.
[24] H. Sun, Z. Jin, C. Yang, R. L. C. Akkermans, S. H. Robertson,
N. A. Spenley, S. Miller, and S. M. Todd, ‘‘COMPASS II: Extended cover-
age for polymer and drug-like molecule databases,’’ J. Mol. Model., vol. 22,
no. 2, pp. 47–56, Feb. 2016.
[25] C. Wu and W. Xu, ‘‘Atomistic molecular modelling of crosslinked epoxy
resin,’’ Polymer, vol. 47, no. 16, pp. 6004–6009, Jul. 2006.
[26] M. Neumann, ‘‘Dipole moment fluctuation formulas in computer sim-
ulations of polar systems,’’ Mol. Phys., vol. 50, no. 4, pp. 841–858,
Nov. 1983.
[27] S. Plimpton, ‘‘Fast parallel algorithms for short-range molecular dynam-
ics,’’ J. Comput. Phys., vol. 117, no. 1, pp. 1–19, Mar. 1995.
[28] W. Wang and Y. Yang, ‘‘The synergistic effects of the micro and
nano particles in micro-nano composites on enhancing the resistance
to electrical tree degradation,’’ Sci. Rep., vol. 7, no. 1, Aug. 2017,
Art. no. 8672.
[29] C. Li, J. Hu, C. Lin, and J. He, ‘‘The potentially neglected culprit of DC
surface flashover: Electron migration under temperature gradients,’’ Sci.
Rep., vol. 7, no. 1, Jun. 2017, Art. no. 3217.
MI DING was born in Zibo, Shandong, China,
in 1996. She received the B.S. degree from the
School of Electrical Engineering, Shandong Uni-
versity, in 2019. She is currently devoted to the
research on the modification of epoxy resin com-
posites by carbon nanotubes to inhibit surface
charge accumulation of DC-GIL insulators.
204845
 M. Ding et al.: MD Simulation of Dielectric Constant Temperature Characteristics
LIANG ZOU received the B.Sc., M.Sc., and Ph.D.
degrees from the School of Electrical Engineering,
Shandong University, in 2004, 2007, and 2011,
respectively. He is currently an Associate Profes-
sor and the master’s Supervisor with the School
of Electrical Engineering, Shandong University.
He is devoted to the research on the inhibition of
surface charge accumulation on DC-GIL insula-
tors.
TONG ZHAO (Member, IEEE) received the B.Sc.
and Ph.D. degrees in electrical engineering from
Shandong University, Jinan, China, in 2002 and
2008, respectively. He completed his Postdoctoral
Research in electrical engineering at Tsinghua
University, China, from 2008 to 2010. He is cur-
rently an Associate Professor with the School of
Electrical Engineering, Shandong University. His
research interests include high-voltage engineer-
ing, condition monitoring, and fault diagnostics.
204846
LI ZHANG (Member, IEEE) received the B.Sc.,
M.Sc., and Ph.D. degrees from the School of Elec-
trical Engineering, Shandong University, in 2001,
2005, and 2009, respectively. He is currently an
Associate Professor with the School of Electrical
Engineering, Shandong University, with a broad
research interests include power systems electro-
magnetic compatibility, condition monitoring, and
reliability analysis of electrical equipment.
QINGMIN LI (Member, IEEE) received the B.Sc.,
M.Sc., and Ph.D. degrees in electrical engineer-
ing from Tsinghua University, Beijing, China,
in 1991, 1994, and 1999, respectively. He is cur-
rently a Professor with the School of Electrical
and Electronic Engineering, North China Electric
Power University, Beijing. His research interests
include lightning protection for new energy sys-
tems, high-frequency insulation materials, arc dis-
charge theory and application, and DC GIL.
VOLUME 8, 2020