MOLECULAR DYNAMICS SIMULATION OF THE EFFECT OF FUNCTIONALIZATION ON THERMAL CONDUCTIVITY OF GRAPHENE/PEEK COMPOSITES

Improvement in the packaging density of microelectronic components and the miniaturization of equipment are the main development directions in portable electronics. While increasing the power density of devices, heat dissipation problems are inevitable. Therefore, efficiently discharging the heat generated by the equipment is a bottleneck problem in the microelectronics industry. Polymer-based composites with high-conductivity fillers are widely used in thermally conductive materials. In this paper, a graphene/polyetheretherketone (PEEK) interface model is established to simulate and study the effect of different functional groups on the interfacial thermal conductivity of graphene. Results show that the grafting of functional groups reduces the thermal resistance and increases the interfacial thermal conductivity. In particular, the silane coupling agent-treated graphene system (KH560-G) exhibits the highest interface thermal conductivity, 198% and 160% higher than that of the untreated system and pure PEEK polymer, respectively. This functional group system has the strongest hydrogen bond and van der Waals interactions between graphene and PEEK, improving the interfacial bonding and significantly reducing the interfacial thermal resistance.