Transition State Theory Approach to Polymer Escape from a One Dimensional Potential Well

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Mökkönen, Harri Ikonen, T. Ala-Nissila, Tapio Jonsson, Hannes 2016-09-23T07:31:17Z 2015
dc.identifier.citation Mökkönen , H , Ikonen , T , Ala-Nissila , T & Jonsson , H 2015 , ' Transition State Theory Approach to Polymer Escape from a One Dimensional Potential Well ' JOURNAL OF CHEMICAL PHYSICS , vol 142 , 224906 , pp. 1-8 . DOI: 10.1063/1.4921959 en
dc.identifier.issn 0021-9606
dc.identifier.issn 1089-7690
dc.identifier.other PURE UUID: 03cdaacb-7334-4024-84df-8c7850c2609b
dc.identifier.other PURE ITEMURL:
dc.identifier.other PURE FILEURL:
dc.description.abstract The rate of escape of an ideal bead-spring polymer in a symmetric double-well potential is calculated using transition state theory (TST) and the results compared with direct dynamical simulations. The minimum energy path of the transitions becomes flat and the dynamics diffusive for long polymers making the Kramers-Langer estimate poor. However, TST with dynamical corrections based on short time trajectories started at the transition state gives rate constant estimates that agree within a factor of two with the molecular dynamics simulations over a wide range of bead coupling constants and polymer lengths. The computational effort required by the TST approach does not depend on the escape rate and is much smaller than that required by molecular dynamics simulations. en
dc.format.extent 1-8
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries JOURNAL OF CHEMICAL PHYSICS en
dc.relation.ispartofseries Volume 142 en
dc.rights openAccess en
dc.subject.other 114 Physical sciences en
dc.subject.other 221 Nanotechnology en
dc.subject.other 214 Mechanical engineering en
dc.subject.other 218 Environmental engineering en
dc.title Transition State Theory Approach to Polymer Escape from a One Dimensional Potential Well en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.contributor.department School services, SCI
dc.subject.keyword polymer
dc.subject.keyword polymer escape
dc.subject.keyword transition state theory
dc.subject.keyword 114 Physical sciences
dc.subject.keyword 221 Nanotechnology
dc.subject.keyword 214 Mechanical engineering
dc.subject.keyword 218 Environmental engineering
dc.identifier.urn URN:NBN:fi:aalto-201609234259
dc.identifier.doi 10.1063/1.4921959
dc.type.version publishedVersion info:eu-repo/date/embargoEnd/2016-06-10

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