▎ 摘　　要

To improve the thermal stability of the explosive HMX (C4H8N8O8), in this study, different functional groups (hydroxyl, carboxyl and butyl) were grafted on the surface of graphene, and the corresponding thermal transport across graphene-HMX interface is studied by molecular dynamics simulations. The obtained results show that the covalent functionalization coverage rate of less than 7.5% is not beneficial for the interface heat transfer; however, further increasing the coverage rate significantly boosts the interfacial thermal conductance (ITC). Among the studied functional groups, butyl best enhances the ITC compared to hydroxyl and carboxyl groups, with an increase of 48.5% compared to that of the pristine graphene-HMX. Then, the obtained results from molecular dynamics simulations serve as input for the effective medium theory-based thermal conductivity prediction model, and the effective thermal conductivity of graphene-HMX composites were investigated. Meanwhile, the major factors that dominate the composite thermal conductivity were identified. Our investigation enriches the understanding of the physical mechanisms governing the heat transport in HMX composites with fillers and is instructive for the structural design of thermally conductive HMX-based explosives.