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

The improvement of the packaging density of microelectronic components and the miniaturization of equipment are the main development directions of portable electronic products. While increasing the power density of the devices, heat dissipation problems inevitably arise. Therefore, how to efficiently discharge the heat generated by the equipment is a bottleneck problem in the microelectronics industry. Research has found that polymer-based composite materials prepared by adding high-conductivity fillers are widely used in the field of thermally conductive materials. In this paper, a graphene/poly-ether-ether-ketone (PEEK) interface model is established to simulate and study the effect of different functional groups on the interface thermal conductivity of graphene. The results show that the grafting of different functional groups reduces the thermal resistance of the graphene interface and increases the interface, thermal conductivity. In particular, the silane coupling agent-treated graphene system (KH560-G) has the highest interface thermal conductivity, which was 198% and 160% higher than that of the untreated system and the pure PEEK polymer, respectively. This functional group system has the strongest hydrogen bond interaction and van der Waals interaction between graphene and PEEK. Hence, the interfacial bonding is improved and the interfacial thermal resistance is significantly reduced.