Probing intermolecular interactions of ZnO-nanoparticle-reinforced molten energetic material

In this work, metal oxide nanoparticle ZnO was employed for the reinforcement of TNT. Scanning electronic microscopy (SEM) was used to study the microstructure on the fractured surface of TNT/nano-ZnO, and ultraviolet-visible (UV-Vis) spectroscopy was utilized for structure characterization. Moreover, to understand the reinforcing mechanism between ZnO and TNT, quantum chemistry and molecular dynamics simulation were undertaken to investigate the intermolecular interaction and mechanical properties. It is concluded that with 2.85 wt% ZnO nanoparticle addition, the amount of voids and defects decreases with the increase in bulk and shear modulus. The modified TNT/ZnO composite has high heat of formation, negative oxygen balance, and good detonation properties, which is expected to be a candidate for high-energy blended explosives.

Automated summary

In this study, ZnO nanoparticles were used to enhance TNT and the microstructure and structure characteristics of TNT/nano-ZnO were investigated through SEM and UV-Vis spectroscopy. Quantum chemistry and molecular dynamics simulation were also conducted to understand the interaction and mechanical properties between ZnO and TNT. The results showed that the addition of 2.85 wt% ZnO nanoparticles reduced the number of voids and defects while increasing the bulk and shear modulus. The modified TNT/ZnO composite exhibited excellent detonation properties and is a potential candidate for high-energy blended explosives.