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基于分子模拟的环氧树脂/碳纳米管/石墨烯三相结构分析

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

作者信息

Naito Shun, Koyanagi Jun, Komukai Takuji, Uno Toshikazu

机构信息

Department of Materials Science and Technology, Graduate school of Tokyo University of Science, Tokyo 125-8585, Japan.

Nitta Corporation, Yamtokohriyama-Shi, Nara 639-1085, Japan.

出版信息

Polymers (Basel). 2020 Aug 13;12(8):1821. doi: 10.3390/polym12081821.

DOI:10.3390/polym12081821
PMID:32823716
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7465897/
Abstract

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.

摘要

在本研究中，使用分子动力学模拟了由环氧树脂、碳纳米管（CNT）和石墨烯组成的三相结构，该结构被假定为碳纤维的表面。本研究制备了碳纳米管数量和初始位置不同的模型。对每个三相模型进行了弛豫计算，并研究了分子的运动。当碳纳米管最初位于石墨烯和环氧树脂之间时，讨论了环氧树脂如何靠近石墨烯。此外，在弛豫后评估了碳纳米管/石墨烯、碳纳米管/环氧树脂和石墨烯/环氧树脂之间的相互作用能。分别获得了三相结构中两个单个分子（环氧树脂和石墨烯、碳纳米管和石墨烯、环氧树脂和碳纳米管）之间的相互作用能值，并在本研究中讨论了这些机理。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/f37036aaeda7/polymers-12-01821-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/eda8ae17bbfa/polymers-12-01821-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/309344b75177/polymers-12-01821-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/ef2d27739646/polymers-12-01821-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/39e0e727fe0e/polymers-12-01821-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/837a36dcf63a/polymers-12-01821-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/f37036aaeda7/polymers-12-01821-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/eda8ae17bbfa/polymers-12-01821-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/309344b75177/polymers-12-01821-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/ef2d27739646/polymers-12-01821-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/39e0e727fe0e/polymers-12-01821-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/837a36dcf63a/polymers-12-01821-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4972/7465897/f37036aaeda7/polymers-12-01821-g006.jpg

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