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

Woo Cheol Jeon; Jeong Hyeon Lee; Jin Chul Kim; Seok Ju Kang; Sang-Hyun Jung; Soo Gyeong Cho; Sang Kyu Kwak

Journal of Industrial and Engineering Chemistry, Vol.83, 64-71, March, 2020

DOI10.1016/j.jiec.2019.11.013 Export Citation

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

Woo Cheol Jeon, Jeong Hyeon Lee, Jin Chul Kim, Seok Ju Kang, Sang-Hyun Jung¹, Soo Gyeong Cho¹, and Sang Kyu Kwak^†

Department of Energy Engineering, School of Energy and Chemical Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Republic of Korea
¹The 4th Research and Development Institute, Agency for Defense Development (ADD), Yuseong, P.O. Box 35-7, Daejeon 34060, Republic of Korea

E-mail:

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.

Keywords:Nanobomb;CNT;Nitromethane;Detonating molecule;NERMD;Bursting mechanism

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