Polymer escape from a metastable Kramers potential: Path integral hyperdynamics study

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorShin, Jaeoh
dc.contributor.authorIkonen, Timo
dc.contributor.authorKhandkar, Mahendra D.
dc.contributor.authorAla-Nissilä, Tapio
dc.contributor.authorSung, Wokyung
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-04-18T09:00:30Z
dc.date.available2015-04-18T09:00:30Z
dc.date.issued2010
dc.description.abstractWe study the dynamics of flexible, semiflexible, and self-avoiding polymer chains moving under a Kramers metastable potential. Due to thermal noise, the polymers, initially placed in the metastable well, can cross the potential barrier, but these events are extremely rare if the barrier is much larger than thermal energy. To speed up the slow rate processes in computer simulations, we extend the recently proposed path integral hyperdynamics method to the cases of polymers. We consider the cases where the polymers’ radii of gyration are comparable to the distance between the well bottom and the barrier top. We find that, for a flexible polymers, the crossing rate (R) monotonically decreases with chain contour length (L), but with the magnitude much larger than the Kramers rate in the globular limit. For a semiflexible polymer, the crossing rate decreases with L but becomes nearly constant for large L. For a fixed L, the crossing rate becomes maximum at an intermediate bending stiffness. For the self-avoiding chain, the rate is a nonmonotonic function of L, first decreasing with L, and then, above a certain length, increasing with L. These findings can be instrumental for efficient separation of biopolymers.en
dc.description.versionPeer revieweden
dc.format.extent184902
dc.format.mimetypeapplication/pdfen
dc.identifier.citationShin, Jaeoh & Ikonen, Timo & Khandkar, Mahendra D. & Ala-Nissilä, Tapio & Sung, Wokyung. 2010. Polymer escape from a metastable Kramers potential: Path integral hyperdynamics study. The Journal of Chemical Physics. Volume 133, Issue 18. 184902. 1089-7690 (electronic). 0021-9606 (printed). DOI: 10.1063/1.3493292.en
dc.identifier.doi10.1063/1.3493292
dc.identifier.issn1089-7690 (electronic)
dc.identifier.issn0021-9606 (printed)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/15692
dc.identifier.urnURN:NBN:fi:aalto-201504172344
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.ispartofseriesThe Journal of Chemical Physicsen
dc.relation.ispartofseriesVolume 133, Issue 18
dc.rights© 2010 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. http://scitation.aip.org/content/aip/journal/jcpen
dc.rights.holderAmerican Institute of Physics
dc.subject.keywordbendingen
dc.subject.keywordpolymersen
dc.subject.keywordthermal noiseen
dc.subject.keywordfree energyen
dc.subject.keywordactivation energiesen
dc.subject.keywordBrownian dynamicsen
dc.subject.keywordbiopolymersen
dc.subject.otherPhysicsen
dc.titlePolymer escape from a metastable Kramers potential: Path integral hyperdynamics studyen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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