Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.80.052301
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dc.titleEdge states induce boundary temperature jump in molecular dynamics simulation of heat conduction
dc.contributor.authorJiang, J.-W.
dc.contributor.authorChen, J.
dc.contributor.authorWang, J.-S.
dc.contributor.authorLi, B.
dc.date.accessioned2014-10-16T09:21:41Z
dc.date.available2014-10-16T09:21:41Z
dc.date.issued2009-08-07
dc.identifier.citationJiang, J.-W., Chen, J., Wang, J.-S., Li, B. (2009-08-07). Edge states induce boundary temperature jump in molecular dynamics simulation of heat conduction. Physical Review B - Condensed Matter and Materials Physics 80 (5) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.80.052301
dc.identifier.issn10980121
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/96287
dc.description.abstractWe point out that the origin of the commonly occurred boundary temperature jump in the application of Nose-Hoover heat bath in molecular dynamics is related to the edge modes, which are exponentially localized at the edge of the system. If heat baths are applied to these edge regions, the injected thermal energy will be localized thus leading to a boundary temperature jump. The jump can be eliminated by shifting the location of heat baths away from edge regions. Following this suggestion, a very good temperature profile is obtained without increasing any simulation time and the accuracy of thermal conductivity calculated can be largely improved. © 2009 The American Physical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1103/PhysRevB.80.052301
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1103/PhysRevB.80.052301
dc.description.sourcetitlePhysical Review B - Condensed Matter and Materials Physics
dc.description.volume80
dc.description.issue5
dc.description.page-
dc.description.codenPRBMD
dc.identifier.isiut000269638500004
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