Citation: XIONG Yangheng, WU Hao, GAO Jianshu, CHEN Wen, ZHANG Jingchao, YUE Yanan. Toward Improved Thermal Conductance of Graphene-Polyethylene Composites via Surface Defect Engineering: a Molecular Dynamics Study[J]. Acta Physico-Chimica Sinica, ;2019, 35(10): 1150-1156. doi: 10.3866/PKU.WHXB201901002 shu

Toward Improved Thermal Conductance of Graphene-Polyethylene Composites via Surface Defect Engineering: a Molecular Dynamics Study

XIONG Yangheng ¹ ,
WU Hao ¹ ,
GAO Jianshu ¹ ,
CHEN Wen ¹ ,
ZHANG Jingchao ^2,, ,
YUE Yanan ^1,,

1.
Key Laboratory of Hydraulic Machinery Transients (MOE), School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, P. R. China
2.
Holland Computing Center, University of Nebraska-Lincoln, Lincoln, NE 68588, USA

Corresponding author: ZHANG Jingchao, zhang@unl.edu YUE Yanan, yyue@whu.edu.cn
Received Date: 2 January 2019
Revised Date: 21 January 2019
Accepted Date: 4 December 2018
Available Online: 21 October 2019
Fund Project: The project was supported by the National Natural Science Foundation of China (51576145)The project was supported by the National Natural Science Foundation of China 51576145

Polymers are widely used advanced materials composed of macromolecular chains, which can be found in materials used in our daily life. Polymer materials have been employed in many energy and electronic applications such as energy harvesting devices, energy storage devices, light emitting and sensing devices, and flexible energy and electronic devices. The microscopic morphologies and electrical properties of the polymer materials can be tuned by molecular engineering, which could improve the device performances in terms of both the energy conversion efficiency and stability. Traditional polymers are usually considered to be thermal insulators owing to their amorphous molecular chains. Graphene-based polymeric materials have garnered significant attention due to the excellent thermal conductivity of graphene. Advanced polymeric composites with high thermal conductivity exhibit great potential in many applications. Therefore, research on the thermal transport behaviors in graphene-based nanocomposites becomes critical. Vacancy defects in graphene are commonly observed during its fabrication. In this work, the effects of vacancy defects in graphene on thermal transport properties of the graphene-polyethylene nanocomposite are comprehensively investigated using molecular dynamics (MD) simulation. Based on the non-equilibrium molecular dynamics (NEMD) method, the interfacial thermal conductance and the overall thermal conductance of the nanocomposite are taken into consideration simultaneously. It is found that vacancy defects in graphene facilitate the interfacial thermal conductance between graphene and polyethylene. By removing various proportions of carbon atoms in pristine graphene, the density of vacancy defects varies from 0% to 20% and the interfacial thermal conductance increases from 75.6 MW·m⁻²·K⁻¹ to 85.9 MW·m⁻²·K⁻¹. The distinct enhancement in the interfacial thermal transport is attributed to the enhanced thermal coupling between graphene and polyethylene. A higher number of broken sp² bonds in the defective graphene lead to a decrease in the structure rigidity with more low-frequency (< 15 THz) phonons. The improved overlap of vibrational density states between graphene and polyethylene at a low frequency results in better interfacial thermal conductance. Moreover, the increase in the interfacial thermal conductance induced by vacancy defects have a significant effect on the overall thermal conductance (from 40.8 MW·m⁻²·K⁻¹ to 45.6 MW·m⁻²·K⁻¹). In addition, when filled with the graphene layer, the local density of polyethylene increases on both sides of the graphene. The concentrated layers provide more aligned molecular arrangement, which result in better thermal conductance in polyethylene. Further, the higher local density of the polymer near the interface provides more atoms for interaction with the graphene, which leads to stronger effective interactions. The relative concentration is insensitive to the density of vacancy defects. The reported results on the thermal transport behavior of graphene-polyethylene composites provide reasonable guidance for using graphene as fillers to tune the thermal conduction of polymeric composites.
- Graphene,
- Polymeric composite,
- Thermal conductance,
- Vacancy defect,
- Molecular dynamics
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