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  4. Force dependent barriers from analytic potentials within elastic environments
 
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2022
Journal Article
Title

Force dependent barriers from analytic potentials within elastic environments

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 reinterpretation of the Eyring-Zhurkov-Bell length Δx 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.
Author(s)
Khodayeki, Samaneh
Freiburger Institut für Interaktive Materialien und Bioinspirierte Technologien
Maftuhin, Wafa
Freiburger Institut für Interaktive Materialien und Bioinspirierte Technologien
Walter, Michael  
Universität Freiburg
Journal
ChemPhysChem  
Project(s)
Lebende, adaptive und energieautonome Materialsysteme (livMatS)  
Funding(s)
EXC 2193
Funder
Deutsche Forschungsgemeinschaft -DFG-, Bonn
DOI
10.1002/cphc.202200237
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
Keyword(s)
  • Molekulare Kräfte

  • Barrieren

  • Bindungsbruch

  • bond breaking

  • density functional theory

  • force dependen barriers

  • mechanochemistry

  • thermalactivation

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