Molecular Dynamics Simulations of the Structure and the Analyses of Detachment Force at the Interface between Graphene and Epoxy Resin

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  • 分子動力学計算によるグラフェンとエポキシ樹脂の剥離性の解析
  • ブンシ ドウリキガク ケイサン ニ ヨル グラフェン ト エポキシ ジュシ ノ ハクリセイ ノ カイセキ

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Abstract

<p>We introduced a computational method to investigate the shear detachment strength at a carbon fiber/epoxy resin interface. The molecular dynamics method was adapted to perform the computation. In the computational simulations, the graphene molecular structure was assumed to be a simple carbon fiber model. In this work, we calculated the surface energy between the carbon fiber and the epoxy resin, and thus, we estimated the correlation between that energy and the shear detachment strength of the carbon fiber/epoxy resin interface. The calculated surface energy was confirmed to be related to the experimental shear strength. The surface energy increased with the increase in the resin density in the vicinity of graphene. In addition, the resin molecular structure was different between the bulk resin and the graphene surface regions. In the vicinity of graphene, the molecular structure of resin was deformed to the flattened state by interaction with graphene. The reason for this was considered to be the fact that the CH/π interaction influenced the deformation. The CH/π interaction is a weak interaction (0.1 kcal/mol). However, the summation of that weak interaction forces becomes a strong interaction energy at the surface between graphene and resin. Because of the interaction effect, the carbon composite becomes a material with high strength. Moreover, the interaction energies calculated for the epoxy bulk phase were in good agreement with the experimental data in our previous work.</p>

Journal

  • Seikei-Kakou

    Seikei-Kakou 30 (6), 251-256, 2018-05-20

    The Japan Society of Polymer Processing

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