▎ 摘　　要

The molecular dynamics simulations based study of graphene (Gr) reinforced polymer nanocomposite (PNC) is a very intense research field due to the enormous range of possible applications involving such materials. Current review focuses on the reinforcing mechanisms behind the enhancement of the mechanical, thermal, and tribological properties of Gr-based PNC based on molecular dynamics (MD) simulations. It also reviews the capabilities of MD simulations to reproduce the experimentally measured materials properties and behaviour of Gr-based PNC. This review-based investigation summarizes the current literature of the MD simulation studies as well as comparisons for the tribo-thermo-mechanical properties of Gr-based PNC and identification of the suitable simulation protocols for model development, characterization, and mechanism analysis. The careful review of published MD simulation-based articles indicates that two important factors help to reproduce the experimentally measured materials properties and behaviour of Gr-based PNC. They are mainly (a) simulation models (material used for reinforcement, e.g. Gr and Gr derivatives) development and (b) simulation run parameters. In this review, details about those factors have been discussed keeping major consideration of Gr effect (e.g. shape or length, orientation, clustering, weight fraction, different layer, functionalization, and defective condition). Finally potential applications, current challenges and future prospects are discussed which can be useful to the research community.