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Article

Analysis of Three-Phase Structure of Epoxy Resin/CNT/Graphene by Molecular Simulation

1
Department of Materials Science and Technology, Graduate school of Tokyo University of Science, Tokyo 125-8585, Japan
2
Nitta Corporation, Yamtokohriyama-Shi, Nara 639-1085, Japan
3
Yonex CO., LTD., Nagaoka-City, Niigata 949-5123, Japan
*
Author to whom correspondence should be addressed.
Polymers 2020, 12(8), 1821; https://doi.org/10.3390/polym12081821
Received: 17 July 2020 / Revised: 4 August 2020 / Accepted: 11 August 2020 / Published: 13 August 2020
(This article belongs to the Special Issue Reinforced Polymer Composites II)
In this study, the three-phase structure consisting of epoxy resin, carbon nanotubes (CNTs), and graphene, which is assumed to be the surface of carbon fiber, was simulated using molecular dynamics. Models in which the CNT number and initial position of CNT are varied were prepared in this study. Relaxation calculation for each three-phase model was implemented, and the movement of molecules was investigated. When CNTs are located between the graphene and epoxy at initial, how the epoxy approaches to graphene was discussed. Besides, interaction energies between CNT/graphene, CNT/epoxy, and graphene/epoxy were evaluated after relaxations. The value of the interaction energy between two individual molecules (epoxy resin and graphene, CNTs and graphene, epoxy resin and CNTs) among three-phase structure were obtained, respectively, and those mechanisms were discussed in this study. View Full-Text
Keywords: molecular dynamics; three-phase structure; CNT; graphene molecular dynamics; three-phase structure; CNT; graphene
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MDPI and ACS Style

Naito, S.; Koyanagi, J.; Komukai, T.; Uno, T. Analysis of Three-Phase Structure of Epoxy Resin/CNT/Graphene by Molecular Simulation. Polymers 2020, 12, 1821. https://doi.org/10.3390/polym12081821

AMA Style

Naito S, Koyanagi J, Komukai T, Uno T. Analysis of Three-Phase Structure of Epoxy Resin/CNT/Graphene by Molecular Simulation. Polymers. 2020; 12(8):1821. https://doi.org/10.3390/polym12081821

Chicago/Turabian Style

Naito, Shun, Jun Koyanagi, Takuji Komukai, and Toshikazu Uno. 2020. "Analysis of Three-Phase Structure of Epoxy Resin/CNT/Graphene by Molecular Simulation" Polymers 12, no. 8: 1821. https://doi.org/10.3390/polym12081821

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