Probing the Mechanical Properties of Graphene and Graphene-Polymer Nanocomposites Using Molecular Dynamics Simulations

In the literature, few works have been focused on revealing fundamental mechanisms for the effects of non-bonded interlayer interactions on the mechanical properties of multilayer graphene. To bridge this gap, a series of molecular dynamics simulations was performed in this thesis to provide information from atomistic levels. It was revealed that non-bonded interactions play different roles during tensile stretch and nanoindentation. More importantly, strain analysis suggested that while interlayer interactions have insignificant effects on the distribution of normal strains, they can initiate "strain shielding" for the distribution of shear strains. Hybrids of graphene/boron nitride sheets were then built as demonstrations to further validate these findings. Following this, a set of indentation simulations was performed on graphene/polymer composite to probe the reinforcing role of bi-/tri-layer graphene under different indentation conditions. The results reported in this thesis shed lights on the design of mechanically robust multilayer graphene as well as graphene-reinforced composites.