Mechanical and Viscoelastic Properties of Stacked and Grafted Graphene/Graphene Oxide-Polyethylene Nanocomposites: A Coarse-Grained Molecular Dynamics Study.

High-performance natural materials with superior mechanical properties often possess a hierarchical structure across multiple length scales. Nacre, also known as the mother of pearl, is an example of such a material and exhibits remarkable strength and toughness. The layered hierarchical architecture across different length scales is responsible for the efficient toughness and energy dissipation. To develop high-performance artificial nacre-like composites, it is necessary to mimic this layered structure and understand the molecular phenomena at the interface. This study uses coarse-grained molecular dynamics simulations to investigate the structure-property relationship of stacked graphene-polyethylene (PE) nanocomposites. Uniaxial and oscillatory shear deformation simulations were conducted to explore the composites' mechanical and viscoelastic behavior. The effect of grafting on the glass-transition temperature and the mechanical and viscoelastic behavior was also examined. The two examined microstructures, the stacked and grafted GnP (graphene nanoplatelet)-PE composites, demonstrated significant enhancement in the Young's modulus and yield strength when compared to the pristine PE. The study also delves into the viscoelastic properties of polyethylene nanocomposites containing graphene and graphene oxide. The grafted composite demonstrated an increased elastic energy and improved capacity for stress transfer. Our study sheds light on the energy dissipation properties of layered nanocomposites through underlying molecular mechanisms, providing promising prospects for designing novel biomimetic polymer nanocomposites.