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

WC Jeon and JH Lee and JC Kim and SJ Kang and SH Jung and SG Cho and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 83, 64-71 (2020).

DOI: 10.1016/j.jiec.2019.11.013

Bursting 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. (C) 2019 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.

Return to Publications page