Interaction of Components of Epoxy Composite Containing Carbon Nanotubes and Graphene Oxide Mixture

Mixtures of carbon nanotubes (CNTs) and graphene oxide (GO) in composite materials often exhibit synergistic effects with respect to mechanical and electrophysical properties. In this paper, the mechanisms of interaction between CNTs, GO and epoxydian resin macromolecules were discussed based on the results of molecular dynamics simulations. Calculations were performed in the MM3 force field at exposure times up to 100 ps. The influence of the CNT’s graphene layers shape and the presence of oxygen-containing functional groups on the self-assembly process during the epoxy composite formation has been demonstrated. It is shown that graphene oxide sheets are arranged around cylindrical nanotubes and envelop them, while when using tapered nanotubes, the formation of alternating layers of CNTs and GO should be expected. The presence of oxygen-containing groups on the surface of cylindrical nanotubes promotes the penetration of epoxydian resin macromolecules into the space between CNTs and GO. The simulation results of the "cylindrical CNTs - GO" and the "conical CNTs - GO" hybrid particles were confirmed by scanning electron microscopy data.