Explosion Study of Nitromethane Confined in Carbon Nanotube Nanocontainer via Reactive Molecular Dynamics

Explosion dynamics of confined nitromethane (NM) fluid has been investigated by using nonequilibrium reactive molecular dynamics. For the confinement, NM was encapsulated into a nanocontainer, which is the capped (20, 20) armchair carbon nanotube (CNT). After thermal energy was injected into confined NM at various densities, the nanobomb consisting of NM and CNT was fully decomposed including bursting phenomena. We found that the time for explosion was reduced as density and initial temperature increased. While NM was being decomposed into intermediates, defects of Stone Wales type (5-7 carbon atoms ring) or high-order rings were randomly formed at the cap and side wall of CNT. Subsequently, the intermediates functionalized carbon atoms at the defects, from which nanoholes were evolved. The CNT burst when the size of nanohole became about 8 A. Further, we demonstrated that defective CNT with vacancy exploded faster because carbon atoms at defect sites played a seed role to make nanoholes. This theoretical study, which is related to nanoscale explosion, provides a new insight into confined NM system to apply for a small-size target.