Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

TLDR: In this article, different types of interatomic potentials can be used for the modeling of graphene, hexagonal boron nitride (h-BN) and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics-based approach along with synergic effects of these nano reinforcements on host polymer matrix.

Abstract: Due to their exceptional properties, graphene and hexagonal boron nitride (h-BN) nanofillers are emerging as potential candidates for reinforcing the polymer-based nanocomposites. Graphene and h-BN have comparable mechanical and thermal properties, whereas due to high band gap in h-BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time-consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h-BN-based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h-BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics-based approach along with synergic effects of these nano reinforcements on host polymer matrix. For further resources related to this article, please visit the WIREs website.