File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Smoothed molecular dynamics for large step time integration

TitleSmoothed molecular dynamics for large step time integration
Authors
KeywordsBackground grid
Critical time step
Material point method
Molecular dynamics
Issue Date2007
PublisherTech Science Press. The Journal's web site is located at http://www.techscience.com/cmes/index.html
Citation
Cmes - Computer Modeling In Engineering And Sciences, 2007, v. 20 n. 3, p. 176-192 How to Cite?
AbstractIn molecular simulations, the frequencies of the low-frequency modes are many orders of magnitude lower than those of the highfrequency modes. Compared with the amplitudes of the low-frequency modes, the amplitudes of the high-frequency modes are often negligible and, thus, least interesting. As dictated by the period of the highest frequency mode, the critical time step for stable time integration can be significantly increased by suppressing the negligible high-frequency modes yet the solution remains virtually intact. In this light, a smoothed molecular dynamics (SMD) approach is proposed to eliminate the high-frequency modes from the dynamical system through the use of a regular background grid. By manipulating the grid size, it is possible to increase the critical time step significantly with respect to that of the conventional molecular dynamics (MD). The implementation of SMD is very similar to the conventional MD. Any time integrators and inter-atomic potentials used in the conventional MD can be equally adopted in SMD. The coupling of MD and SMD methods is briefly investigated, and the similarity between MD and SMD methods enables a simple and concise coupling. Examples on ID atom chains and 3D tension/compression of single crystal show that the proposed SMD method and the conventional MD method yield close results yet the time step of the former can be one order higher than that of the latter. Tension of a cracked single crystal is examined to verify the coupling method, and the yield point can be captured precisely by the coupling method. Copyright © 2007 Tech Science Press.
Persistent Identifierhttp://hdl.handle.net/10722/75577
ISSN
2015 Impact Factor: 0.841
2015 SCImago Journal Rankings: 0.858
References

 

DC FieldValueLanguage
dc.contributor.authorLiu, Yen_HK
dc.contributor.authorZhang, Xen_HK
dc.contributor.authorSze, KYen_HK
dc.contributor.authorWang, Men_HK
dc.date.accessioned2010-09-06T07:12:32Z-
dc.date.available2010-09-06T07:12:32Z-
dc.date.issued2007en_HK
dc.identifier.citationCmes - Computer Modeling In Engineering And Sciences, 2007, v. 20 n. 3, p. 176-192en_HK
dc.identifier.issn1526-1492en_HK
dc.identifier.urihttp://hdl.handle.net/10722/75577-
dc.description.abstractIn molecular simulations, the frequencies of the low-frequency modes are many orders of magnitude lower than those of the highfrequency modes. Compared with the amplitudes of the low-frequency modes, the amplitudes of the high-frequency modes are often negligible and, thus, least interesting. As dictated by the period of the highest frequency mode, the critical time step for stable time integration can be significantly increased by suppressing the negligible high-frequency modes yet the solution remains virtually intact. In this light, a smoothed molecular dynamics (SMD) approach is proposed to eliminate the high-frequency modes from the dynamical system through the use of a regular background grid. By manipulating the grid size, it is possible to increase the critical time step significantly with respect to that of the conventional molecular dynamics (MD). The implementation of SMD is very similar to the conventional MD. Any time integrators and inter-atomic potentials used in the conventional MD can be equally adopted in SMD. The coupling of MD and SMD methods is briefly investigated, and the similarity between MD and SMD methods enables a simple and concise coupling. Examples on ID atom chains and 3D tension/compression of single crystal show that the proposed SMD method and the conventional MD method yield close results yet the time step of the former can be one order higher than that of the latter. Tension of a cracked single crystal is examined to verify the coupling method, and the yield point can be captured precisely by the coupling method. Copyright © 2007 Tech Science Press.en_HK
dc.languageengen_HK
dc.publisherTech Science Press. The Journal's web site is located at http://www.techscience.com/cmes/index.htmlen_HK
dc.relation.ispartofCMES - Computer Modeling in Engineering and Sciencesen_HK
dc.subjectBackground griden_HK
dc.subjectCritical time stepen_HK
dc.subjectMaterial point methoden_HK
dc.subjectMolecular dynamicsen_HK
dc.titleSmoothed molecular dynamics for large step time integrationen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1526-1492&volume=20&spage=177&epage=192&date=2007&atitle=Smoothed+molecular+dynamics+for+large+step+time+integrationen_HK
dc.identifier.emailSze, KY:szeky@graduate.hku.hken_HK
dc.identifier.authoritySze, KY=rp00171en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.scopuseid_2-s2.0-34547760310en_HK
dc.identifier.hkuros145814en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34547760310&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume20en_HK
dc.identifier.issue3en_HK
dc.identifier.spage176en_HK
dc.identifier.epage192en_HK
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridLiu, Y=36012562400en_HK
dc.identifier.scopusauthoridZhang, X=8077138200en_HK
dc.identifier.scopusauthoridSze, KY=7006735060en_HK
dc.identifier.scopusauthoridWang, M=36080215600en_HK

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats