▎ 摘　　要

Bio-based nylon (PA56) is derived from natural products, which is expected to replace other synthetic nylon products. In order to prepare thermal conductive composites materials based on PA56, molecular dynamics simulation technology is used to explore the interface thermal resistance of graphene/PA56 composite materials. Firstly, the model and simulation parameters for simulated PA56 are testified by comparing physical properties, such as density, temperature of glass transition and thermal conductivity from simulation with those from experiment. There is a good accordance between simulation data and experimental data. And then, the simulated composites of graphene/PA56 is constructed. Various surface modification technologies onto graphene to depress interface thermal resistance between graphene and PA56 matrix are checked in detail. Typically, in cases surface grafted chains onto graphene those may form hydrogen bond with PA56 segments, are more effective to depress interface thermal resistance in the composites than other technologies. Experimentally surface grafting polymer chains onto graphene are expensive and inefficient, compared with that of chemical groups, though. To make a commercially viable surface modification technique, a diblock copolymer PA4-b-PA56 is theoretically designed as macromolecular interfacial modifiers. In the composites, the PA4 segments of diblock copolymer form hydrogen bonds with chemical groups onto modified graphene, and PA56 segments readily mix with matrix polymer chains. As a result, interface thermal resistance between graphene and PA56 matrix are found to be effectively depressed by such macromolecular interfacial modifiers. Such methodology opens a new routine to improve thermal transition among composites. Simulation exploration may help experimentally fabricate thermal conductive graphene/PA56 materials.