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Force Dependent Barriers from Analytic Potentials within Elastic Environments

  • Samaneh Khodayeki
  • , Wafa Maftuhin
  • , Michael Walter*
  • *Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Bond rupture under the action of external forces is usually induced by temperature fluctuations, where the key quantity is the force dependent barrier that needs to be overcome. Using analytic potentials we find that these barriers are fully determined by the dissociation energy and the maximal force the potential can withstand. The barrier shows a simple dependence on these two quantities that allows for a re-interpretation of the Eyring-Zhurkov-Bell length (Formula presented.) and the expressions in theories going beyond that. It is shown that solely elastic environments do not change this barrier in contrast to the predictions of constraint geometry simulate external force (COGEF) strategies. The findings are confirmed by explicit calculations of bond rupture in a polydimethylsiloxane model.

Original languageEnglish
Article numbere202200237
JournalChemPhysChem
Volume23
Issue number19
DOIs
StatePublished - 6 Oct 2022
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH.

Keywords

  • bond breaking
  • density functional theory
  • force dependent barriers
  • mechanochemistry
  • thermal activation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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