A Theoretical Calculation Guided Strategy for Designing Energetic Composite Materials with Enhanced Thermal Conductivity by Adjusting Interfacial Interactions

Abstract

The safety issues arising from inefficient heat dissipation in energetic materials demand innovative thermal management strategies. Herein, we proposed a strategy for guiding the design of energetic composite materials with enhanced thermal conductivity based on the molecular dynamics and density functional theoretical methods. Based on this strategy, the suitable filler for improving the thermal conductivity of different kinds of energetic materials may be quickly selected out, and way to further balance the thermal conductivity and amount of filler could be figured out. The resulted showed the h-BNNS is a suitable filler which can improve the thermal conductivity of famous energetic material HMX by about 8.16%, and this could be further increased to 30.48% by doubling the amount of h-BNNS. More importantly, the thermal conductivity of HMX can also obviously enhanced by adjusting the interfacial interactions between fillers and energetic materials without doubling the amount of h-BNNS. Which was achieved by using the hydroxylated h-BNNS (h-BNNS-OH) was the filler to greatly increasing the binding strength, reducing the interface thermal resistance and facilitating phonon transport, through the strong hydrogen-bonding interactions between h-BNNS-OH and HMX. This work may provide a insight for establishing an atomic-scale design paradigm for thermally stable energetic materials through synergistic interfacial chemistry and phonon engineering.