A profound comprehension of friction and wear mechanisms is essential for the design and development of high-performance polymeric materials for tribological application. However, it is difficult to deeply investigate the polymer friction process in situ at the micro/mesoscopic scale by traditional research methods. In recent years, molecular dynamics (MD) simulation, as an emerging research method, has attracted more and more attention in the field of polymer tribology due to its ability to show the physicochemical evolution between the contact interfaces at the atomic scale. Herein, we review the applications of MD in recent studies of polymer tribology and their research focuses (e.g., tribological properties, distribution and conformation of polymer chains, interfacial interaction, frictional heat, and tribochemical reactions) across three perspectives: all-atom MD, reactive MD, and coarse-grained MD. Additionally, we summarize the current challenges encountered by MD simulation in polymer tribology research and present recommendations accordingly, aiming to provide several insights for researchers in related fields.

The thermal conductivity, mechanical, and tribological properties of polyimide (PI) composites filled by copper (Cu), carbon nanotube (CNT), graphene nanosheet (GNS), or combination were investigated by molecular dynamics simulation (MD). The simulated results suggested that Cu can improve thermal stability and thermal conductivity, but it reduces mechanical properties and tribological properties. CNT and GNS significantly improved the thermal and tribological properties at low content, but they decreased the properties at high content. In this study, the modification mechanism, friction, and wear mechanism of different fillers on polyimide were revealed by observing the frictional interface evolution process from the atomic scale, extracting the atomic relative concentration, the temperature and velocity distribution at the friction interface, and other microscopic information.