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Open AccessArticle

Molecular Dynamics Study on the Tribological Properties of Phosphorene/Polyethylene Composites

by Yong Peng 1,2, Jiahao Li 1,3, Xianqiong Tang 4,5,6, Wei Yang 7, Xuanzhen Chen 1,2, Chaojie Fan 1,2 and Kui Wang 1,2,*
1
Key Laboratory of Traffic Safety on Track, Ministry of Education, School of Traffic & Transportation Engineering, Central South University, Changsha 410075, China
2
Joint International Research Laboratory of Key Technology for Rail Traffic Safety, Central South University, Changsha 410075, China
3
National & Local Joint Engineering Research Center of Safety Technology for Rail Vehicle, Central South University, Changsha 410075, China
4
Department of Civil Engineering and Mechanics, Xiangtan University, Xiangtan 411105, China
5
Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Department of Chemistry, Xiangtan University, Xiangtan 411105, China
6
Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Department of Chemistry, Xiangtan University, Xiangtan 411105, China
7
Civil Engineering Department, Hunan University, Changsha 410075, China
*
Author to whom correspondence should be addressed.
Coatings 2019, 9(5), 342; https://doi.org/10.3390/coatings9050342
Received: 24 April 2019 / Revised: 20 May 2019 / Accepted: 22 May 2019 / Published: 26 May 2019
This study aimed to investigate the mechanism of phosphorene in enhancing the friction behaviors of polyethylene using molecular dynamics. A sliding model was constructed to investigate the coefficient of friction and abrasion rate of composites by applying a tangential velocity on a rigid tip. Both the size and number of layers of phosphorene had positive effects on the friction force of composites but through different mechanisms. The former was because the interaction between phosphorene and polyethylene increased with the size of phosphorene, while the latter was through influencing the thermal transport across phosphorene and polyethylene interfaces. The rate of improvement decreased with the increased layer number of phosphorene due to the fact that the phosphorene tended to congregate together and thus formed multi-layer agglomerates. The friction behavior of the composites was highly anisotropic because of the high divergence of potential-energy on the phosphorene surface. These findings have provided insights into enhancing the friction behavior of polymer filled by phosphorene. View Full-Text
Keywords: polymer-matrix composites; phosphorene; tribological properties; molecular dynamics polymer-matrix composites; phosphorene; tribological properties; molecular dynamics
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Peng, Y.; Li, J.; Tang, X.; Yang, W.; Chen, X.; Fan, C.; Wang, K. Molecular Dynamics Study on the Tribological Properties of Phosphorene/Polyethylene Composites. Coatings 2019, 9, 342.

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