A theoretical-calculation-guided strategy for designing energetic composite materials with enhanced thermal conductivity by adjusting interfacial interactions

Abstract

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 molecular dynamics simulations and density functional theory. Based on this strategy, suitable fillers for improving the thermal conductivity of different kinds of energetic materials could be quickly selected and a way to further balance the thermal conductivity and filler content could be figured out. Results showed that hexagonal boron nitride nanosheets (h-BNNSs) are suitable fillers, which can improve the thermal conductivity of the well-known energetic material 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) by about 8.16%, and this could be further increased to 30.48% by doubling the amount of h-BNNSs. More importantly, the thermal conductivity of HMX can be enhanced substantially by adjusting the interfacial interactions between fillers and energetic materials without doubling the amount of h-BNNS. This improvement is achieved by using hydroxylated h-BNNSs (h-BNNSs-OH) as the filler, which greatly strengthens interfacial interactions through hydrogen bonding, reduces interfacial thermal resistance, and facilitates phonon transport. This work may provide insights into the development of an atomic-scale design strategy for thermally stable energetic materials through synergistic interfacial chemistry and phonon engineering.