▎ 摘　　要

This paper reviews the application of molecular dynamics simulations on mechanical and tribological properties of polymer composites reinforced by carbon nanotubes and graphene sheet as reinforcements. A variety of simulation studies on modelling, calculation and analysis on enhanced elastic, tensile, fracture properties of carbon nanotubes and graphene sheet/polymer composites are introduced and reviewed. The capabilities of molecular dynamics simulations on exploring inherent mechanisms on improved tribological properties of carbon nanotubes and graphene sheet/polymer composites from atomic views are particularly discussed. Different methods of surface modifications of the two nano reinforcements on further enhancing the strength of polymer composites are summarized. Summary and recommendations for potential researches are also provided. This review is intended to provide a state-of-the-art and better understanding on applications of carbon nano tubes and graphene sheet for enhancing mechanical and tribological properties of polymer composites by molecular dynamics simulations, and inspire future efforts in this area.