Reaction kinetics of mixture of nitromethane and detonator confined in carbon nanotube

Publication date: 25 March 2020Source: Journal of Industrial and Engineering Chemistry, Volume 83Author(s): Woo Cheol Jeon, Jeong Hyeon Lee, Jin Chul Kim, Seok Ju Kang, Sang-Hyun Jung, Soo Gyeong Cho, Sang Kyu KwakAbstractBursting of nanobombs with co-encapsulating detonating molecule and nitromethane (NM) inside a carbon nanotube (CNT) has been investigated via nonequilibrium reactive molecular dynamics (NERMD) with density functional theory (DFT) calculation. The target detonating molecules were screened by using Kamlet–Jacobs (K–J) equations. The detonating molecules (i.e., HMX and RDX) exhibited a much higher decomposition rate than NM and contributed to the accelerated decomposition of NM. Subsequently, the CNT nanocontainer functionalized by reaction intermediates burst. The bursting time was shortened by detonating molecules, as predicted by DFT calculations. The overall reaction mechanism did not differ significantly with or without detonating molecules.Graphical abstract
Source: Journal of Industrial and Engineering Chemistry - Category: Chemistry Source Type: research