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Rapid heat dissipation in dense-power and miniaturised electronic devices is becoming increasingly crucial as electrical technologies improve. Scientists have developed a number of thermal-conductive materials to enhance heat dissipation. Since then, polymer composites have attracted a lot of attention for their lightweight, anti-corrosion, and electrical insulating properties. Interfacial thermal resistance (ITR) is one of the most critical factors to elevate the thermal conductivity of composites. Toward ITR, the molecular dynamic (MD) simulation demonstrates its powerful capabilities for interpreting and predicting macroscopic thermal phenomena based on calculated microscopic structures, thermodynamics, kinetics, and other information. To make full use of MD simulations, one needs to validate the simulation results to ensure that the MD simulation is correctly carried out and the findings are meaningful, reliable and of good repeatability. With these considerations in mind, we highlight the role of MD simulations in heat transfer, the technical issues associated with the nonequilibrium molecular dynamic (NEMD) simulation, the analysis methods for the underlying mechanism, and the strategies to reduce ITR. Furthermore, we also make comments on the perspective of MD simulations in heat transfer.

Interfacial thermal resistance in polymer composites: a molecular dynamic perspective