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.