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


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

DC Field Value Language Jeon, Woo Cheol ko Lee, Jeong Hyeon ko Kim, Jin Chul ko Kang, Seok Ju ko Jung, Sang-Hyun ko Cho, Soo Gyeong ko Kwak, Sang Kyu ko 2019-12-26T09:31:22Z - 2019-11-25 ko 2020-03 ko
dc.identifier.citation JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, v.83, pp.64 - 71 ko
dc.identifier.issn 1226-086X ko
dc.identifier.uri -
dc.description.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. ko
dc.language 영어 ko
dc.publisher 한국공업화학회 ko
dc.title Reaction kinetics of mixture of nitromethane and detonator confined in carbon nanotube ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-85075871962 ko
dc.identifier.wosid 000514214400008 ko
dc.type.rims ART ko
dc.identifier.doi 10.1016/j.jiec.2019.11.013 ko
dc.identifier.url ko
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