Graphene and graphene oxide energetic interactions with polymers through molecular dynamics simulations

Abstract

Molecular dynamics simulations of graphene (G) or graphene oxide (GO) plates with epoxy, PDMS, or ABS were separately performed to investigate plate/polymer interactions. The interactions were qualitatively assessed in larger models by visual observation of a G or GO plate’s orientation with respect to polymer surfaces. They were also quantitatively evaluated in smaller models for changes in potential and non-bonding energy during mixing. The quantitative simulations allowed for the determination of energies of interaction that could not be detected in the larger qualitative studies, including aspects of plate alignment with respect to the polymer at the initiation of interactions. Both the qualitative and quantitative simulations independently demonstrated polymer matrix plate composites (PMPCs) doped with GO resulted in greater stabilizing interactions than those doped with G. In epoxy and ABS, GO showed 40–50% stronger interactions than G, while in PDMS, G had a strong de-stabilizing effect.