Detonation performance of nitroaromatic decorated carbon nanotubes

Abstract

In this study, density functional theory (DFT) was employed to predict thermochemical and energetic properties for single-walled carbon nanotubes (SWCNTs) decorated with one and more nitroaromatic substituents. Heat of sublimation and crystal density of these molecules were estimated on the basis of molecular surface properties calculated by electrostatic potential (ESP) analysis. Heats of formation in gas and solid phases were calculated using isodesmic approach. These data were used to measure velocity, pressure, and heat of detonation based on valid theoretical equations. Results show that crystal density of these molecules is close to TNT and their heat of formation is much larger. The calculated velocity and pressure of detonation for these molecules are approximately 4–6 km/s and 20–123 kbar, respectively; which are in the range of high explosives. However, their performance is lower than TNT. The detonation performance of these molecules increases as the number of nitroaromatic substituents increases.