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

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.