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.

Insulated polyimide (PI) composites filled with short glass fibers (SGF), polytetrafluoroethylene (PTFE), SiO₂, and polyphenylene (PPL) are specially designed, prepared, and the tribological properties are systematically investigated with references to the special requirements for frictional materials used in ultrasonic motors. The hardness and thermal decomposition temperature of the insulated PI composites are comparable to that of conductive PI composites. However, these insulated materials present excellent friction and wear performance, especially under high loads and speeds. Scanning electron microscopy (SEM) analysis of the worn surface indicates that adhesive and fatigue wear dominate the wear mechanisms.