Multiscale modelling of graphene sheet and its application in laminated composites

Multiscale modeling strategy development of graphene and its composites is of critical importance in engineering and technological applications. In this work, we systematically developed a chirality preserved coarsegrained graphene model and the corresponding potential, TersoffCG(16-1). The robustness of this potential is verified through structural and mechanical characterization analysis comparison between coarse-grained and all-atomistic models. The Lennard-Jones potential is emphasized to adjust the interlayer properties of the interlayer distance and binding energy. Furthermore, in-plane properties of multilayer graphene assembly tensile and monolayer graphene crack, and out-of-plane properties of nanoindentation are fully analyzed. The copper/graphene nanocomposite tensile test indicated that the coarse-grained graphene model is compatible with the copper matrix. Our efficient and portable coarse-grained graphene model successfully reproduced the architectural parameters, elastic, fracture, and interlayer adhesion properties of graphene sheets compare with the reported experiment and theoretical results, which can serve as an effective strategy to research more hybrid composite systems.

Automated summary

The development of a coarse-grained graphene model and corresponding potential was systematically conducted, with the study demonstrating its robustness through comparison analysis and compatibility with a copper/graphene nanocomposite from tensile tests. The model successfully reproduced the architectural parameters, elastic, fracture, and interlayer adhesion properties of graphene sheets, serving as an effective strategy for researching hybrid composite systems.