Unraveling the effects of geometrical parameters on dynamic impact responses of graphene reinforced polymer nanocomposites using coarse-grained molecular dynamics simulations

Nacre plays an important role in bionic design due to its light weight, high strength, and structure-function integration. The key to elucidate its reinforcing and toughening mechanisms is to truly characterize its multi-layer structure and properties. In this work, the dynamic impact responses of graphene reinforced polymer nanocomposites with a unique brick-and-mortar structure are investigated using coarse-grained molecular dynamics simulations, in which the interfacial coarse-grained force field between graphene and the polymer matrix is derived by the energy matching approach. The influences of various geometrical parameters on dynamic impact responses of the nanocomposites are studied, including the interlayer distance, lateral distance, and number of graphene layers. The results demonstrate that the impact resistance of the nacre-like structure can be significantly improved by tuning the geometrical parameters of graphene layers. It is also found that the chain scission and interchain disentanglement of polymer chains are the main failure mechanisms during the perforation failure process as compared to the stretching and breaking of bonds. In addition, the microstructure analysis is performed to deeply interpret the deformation and damage mechanisms of the nanocomposites during impact. This study could be helpful for the rational design and preparation of graphene reinforced nacre-like nanocomposites with high impact resistance.