グラフェンのエポキシ樹脂中での分散シミュレーション

Abstract

This paper simulates dispersion behavior of several types of graphene in epoxy resin. In general, mechanical properties of graphene composites are improved in range of low fraction of the graphene content; however, the mechanical properties with high fraction of the graphene content decrease due to aggregation of the nano-filler. It is an important issue how the graphene disperses in polymer matrix. The present study numerically simulates the dispersion of graphene, graphene oxide and aminated graphene in the epoxy resin by means of molecular dynamics (MD). Before that, molecular orbital (MO) method is employed to estimate the electrostatic potential of graphene and aminated graphene in order to give some information how the graphene themselves aggregate. MO results in that aminated graphene is expected to by electrostatic repulsion between the functional groups. A dissipative particle dynamics (DPD) is then employed to demonstrate how each graphene disperse. For the result, aminated graphene disperses in epoxy resin, because the graphene-graphene interaction is much less significant. This study calculates a relationship between goodness of dispersion and amine-functionalize ratio.