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

Harri Mökkönen, T. Ikonen, Tapio Ala-Nissila, Hannes Jonsson

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)
313 Downloads (Pure)

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.
Original languageEnglish
Article number224906
Pages (from-to)1-8
JournalJournal of Chemical Physics
Volume142
DOIs
Publication statusPublished - 2015
MoE publication typeA1 Journal article-refereed

Keywords

  • polymer
  • polymer escape
  • transition state theory

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