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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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dc.contributor.author Jeon, Woo Cheol ko
dc.contributor.author Lee, Jeong Hyeon ko
dc.contributor.author Kim, Jin Chul ko
dc.contributor.author Kang, Seok Ju ko
dc.contributor.author Jung, Sang-Hyun ko
dc.contributor.author Cho, Soo Gyeong ko
dc.contributor.author Kwak, Sang Kyu ko
dc.date.available 2019-12-26T09:31:22Z -
dc.date.created 2019-11-25 ko
dc.date.issued 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 https://scholarworks.unist.ac.kr/handle/201301/30678 -
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 https://www.sciencedirect.com/science/article/pii/S1226086X19306045?via%3Dihub ko
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