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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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

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Title
Reaction kinetics of mixture of nitromethane and detonator confined in carbon nanotube
Author
Jeon, Woo CheolLee, Jeong HyeonKim, Jin ChulKang, Seok JuJung, Sang-HyunCho, Soo GyeongKwak, Sang Kyu
Issue Date
2020-03
Publisher
한국공업화학회
Citation
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, v.83, pp.64 - 71
Abstract
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/30678
URL
https://www.sciencedirect.com/science/article/pii/S1226086X19306045?via%3Dihub
DOI
10.1016/j.jiec.2019.11.013
ISSN
1226-086X
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