In silico study of nitro methane-based molecular bomb for optimal explosion

Abstract

Decomposition mechanism of the confined Nitro Methane (NM) inside the periodic armchair carbon nanotube (CNT) container was studied through reactive molecular dynamics (MD) simulation. The model bomb system at 1.3 g/cc NM packed in (20, 20) CNT container was run with microcanonical MD describing thermal decomposition after fast heat-up procedure. Cascading release of the potential energy resulted in a significant rise of temperature, which induced the acceleration of the decomposition of NM. The carbon bonds elongated by explosive pressure could be easily functionalized by produced intermediates and the dissociated bonds at this point represent the beginning of explosion. The explosion mechanism was traced by monitoring generated intermediates and products. We have also explained the thermal states and possibility of this phenomenon theoretically. For optimal explosion, the effects of chirality and defect of the container were investigated in order to control explosion time and amount of heat. The explosion temperature and time were different depending on the chirality of CNT container; the more the number of defects of CNT container, the faster the explosion occurred.