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Article: Molecular dynamics simulation of polarizable carbon nanotubes

TitleMolecular dynamics simulation of polarizable carbon nanotubes
Authors
KeywordsCarbon nanotube
Molecular dynamics
Polarization
Shell particle
Issue Date2007
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/commatsci
Citation
Computational Materials Science, 2007, v. 40 n. 4, p. 460-465 How to Cite?
AbstractThis paper is aimed to develop a modified force field for molecular dynamics (MD) simulations of polarizable carbon nanotubes (CNTs). The effects of electrical polarization and the associated electronic degrees of freedom are represented by a network of negative charged shell particles which move relative to the surrounding positively charged carbon atoms in response to an applied electric field. In this setting, the negative and positive charges are exactly balanced so that the total system remains electrically neutral, and the motion of the shell particles relative to their equilibrium positions leads to polarization within the nanotube. Potential applications of the proposed model include simulations of controlled translocation of ions, water and polymers through solid-state CNT membranes. © 2007 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/76182
ISSN
2015 Impact Factor: 2.086
2015 SCImago Journal Rankings: 1.037
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorXie, Yen_HK
dc.contributor.authorKong, Yen_HK
dc.contributor.authorGao, Hen_HK
dc.contributor.authorSoh, AKen_HK
dc.date.accessioned2010-09-06T07:18:26Z-
dc.date.available2010-09-06T07:18:26Z-
dc.date.issued2007en_HK
dc.identifier.citationComputational Materials Science, 2007, v. 40 n. 4, p. 460-465en_HK
dc.identifier.issn0927-0256en_HK
dc.identifier.urihttp://hdl.handle.net/10722/76182-
dc.description.abstractThis paper is aimed to develop a modified force field for molecular dynamics (MD) simulations of polarizable carbon nanotubes (CNTs). The effects of electrical polarization and the associated electronic degrees of freedom are represented by a network of negative charged shell particles which move relative to the surrounding positively charged carbon atoms in response to an applied electric field. In this setting, the negative and positive charges are exactly balanced so that the total system remains electrically neutral, and the motion of the shell particles relative to their equilibrium positions leads to polarization within the nanotube. Potential applications of the proposed model include simulations of controlled translocation of ions, water and polymers through solid-state CNT membranes. © 2007 Elsevier B.V. All rights reserved.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/commatscien_HK
dc.relation.ispartofComputational Materials Scienceen_HK
dc.rightsComputational Materials Science. Copyright © Elsevier BV.en_HK
dc.subjectCarbon nanotubeen_HK
dc.subjectMolecular dynamicsen_HK
dc.subjectPolarizationen_HK
dc.subjectShell particleen_HK
dc.titleMolecular dynamics simulation of polarizable carbon nanotubesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0927-0256&volume=40&issue=4&spage=460&epage=465&date=2007&atitle=Molecular+dynamics+simulation+of+polarizable+carbon+nanotubesen_HK
dc.identifier.emailSoh, AK:aksoh@hkucc.hku.hken_HK
dc.identifier.authoritySoh, AK=rp00170en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.commatsci.2007.01.016en_HK
dc.identifier.scopuseid_2-s2.0-34548495585en_HK
dc.identifier.hkuros144648en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34548495585&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume40en_HK
dc.identifier.issue4en_HK
dc.identifier.spage460en_HK
dc.identifier.epage465en_HK
dc.identifier.isiWOS:000250285700003-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridXie, Y=21234568600en_HK
dc.identifier.scopusauthoridKong, Y=7201615485en_HK
dc.identifier.scopusauthoridGao, H=7402971356en_HK
dc.identifier.scopusauthoridSoh, AK=7006795203en_HK
dc.identifier.citeulike2907252-

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