File Download

There are no files associated with this item.

  • Find it @ UNIST can give you direct access to the published full text of this article. (UNISTARs only)
Related Researcher

곽상규

Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Read More

Views & Downloads

Detailed Information

Cited time in webofscience Cited time in scopus
Metadata Downloads

Molecular modeling and simulation of explosive nanocontainer

Author(s)
Kwak, Sang KyuLee, JunghyunKim, JincheolJeon, Woocheol
Issued Date
2015-10-22
URI
https://scholarworks.unist.ac.kr/handle/201301/41817
Fulltext
http://cheric.or.kr/research/tech/proceedings/view.php?seq=133123&page=1&proceedingssearch=Reactive+molecular+dynamics
Citation
한국화학공학회 가을총회, v.21, no.2, pp.1942
Abstract
Molecular modeling of explosive nanocontainer was studied using various simulation methods, e.g. Grand Canonical Monte Carlo (GCMC), classical and Reactive Molecular Dynamics (MD), and Density Functional Theory (DFT). Encapsulation of energetic material, i.e. Nitromethane (NM) in this study, inside carbon based nanocontainer was used for this study. Each of simulation method was employed to take into account the interpretation of controlled model systems; the amount of loading materials (GCMC), capping method of CNT and modeling (classical MD), energy release (DFT), and burst of nanocontainer (Reactive MD). From (5, 5) to (20, 20) arm chair carbon nanotube was used in GCMC study, and (20, 20) arm chair CNT was selected since it can load proper amount of NM. In classical MD, it shows that 209 NMs can be encapsulated inside the capped 6.6nm length of (20, 20) CNT. Finally, explosion dynamics and mechanism inside CNT, which has never been reported, were confirmed using reactive MD.
Publisher
한국화학공학회

qrcode

Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.