▎ 摘　　要

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.