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Polymers 2019, 11(1), 121; https://doi.org/10.3390/polym11010121

Effect of Carbon Nanotube Addition on the Interfacial Adhesion between Graphene and Epoxy: A Molecular Dynamics Simulation

1
School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China
2
Institute of Advanced Materials, China University of Petroleum (East China), Qingdao 266580, China
3
School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
*
Authors to whom correspondence should be addressed.
Received: 24 November 2018 / Revised: 28 December 2018 / Accepted: 9 January 2019 / Published: 11 January 2019
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Abstract

The pullout process of graphene from an epoxy/graphene composite filled with a carbon nanotube (CNT) was simulated by molecular dynamics simulations. The interaction energy and the interfacial adhesion energy were calculated to analyze the effect of CNT addition on the interfacial adhesion between the graphene and the epoxy matrix, with varying CNT radii, distances between the CNT and the graphene sheet, CNT axial directions, and the number of CNT walls. Generally, the addition of a CNT strengthens the interfacial adhesion between the graphene and the polymer matrix. Firstly, a larger CNT radius induces a stronger interfacial adhesion of graphene with the matrix. Secondly, when the CNT is farther away from the graphene sheet, the interfacial adhesion of graphene with the matrix becomes weaker. Thirdly, the CNT axial direction has little effect on the interfacial adhesion of graphene in the equilibrium structure. However, it plays an important role in the graphene pullout process. Finally, compared with a single-walled CNT, the interfacial adhesion between graphene and the matrix is stronger when a double-walled CNT is added to the matrix. View Full-Text
Keywords: graphene; carbon nanotube; composites; pullout; molecular dynamics simulation graphene; carbon nanotube; composites; pullout; molecular dynamics simulation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Sun, S.; Chen, S.; Weng, X.; Shan, F.; Hu, S. Effect of Carbon Nanotube Addition on the Interfacial Adhesion between Graphene and Epoxy: A Molecular Dynamics Simulation. Polymers 2019, 11, 121.

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