Molecular dynamics simulation of tension of polymer composites reinforced with graphene and graphene oxide

This study utilized molecular dynamics simulation to investigate the mechanical properties of polymer, graphene, graphene oxide, and their composites. Polypropylene, polyethylene, and polyvinyl alcohol reinforced with graphene and graphene oxide were modeled to investigate their mechanical properties. The simulation results revealed that adding graphene and graphene oxide significantly improved the tensile strength and Young’s modulus of the polymer matrices compared to the unfilled polymers. Moreover, a polymer reinforced by a single layer of graphene oxide demonstrated higher tensile strength than a composite containing multiple graphene oxide layers due to the formation of agglomerate, inadequate interface bonding and dispersion. Overall, the molecular dynamics models provided valuable insights into how the microstructure influences the mechanics of these nanocomposites, offering guidance for developing high-performance polymer materials through rational nanofiller design and processing.