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Force Dependent Barriers from Analytic Potentials within Elastic Environments

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 forc...

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Autores principales: Khodayeki, Samaneh, Maftuhin, Wafa, Walter, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9804656/
https://www.ncbi.nlm.nih.gov/pubmed/35703590
http://dx.doi.org/10.1002/cphc.202200237
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author Khodayeki, Samaneh
Maftuhin, Wafa
Walter, Michael
author_facet Khodayeki, Samaneh
Maftuhin, Wafa
Walter, Michael
author_sort Khodayeki, Samaneh
collection PubMed
description 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: see text] 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.
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spelling pubmed-98046562023-01-06 Force Dependent Barriers from Analytic Potentials within Elastic Environments Khodayeki, Samaneh Maftuhin, Wafa Walter, Michael Chemphyschem Research Articles 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: see text] 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. John Wiley and Sons Inc. 2022-08-03 2022-10-06 /pmc/articles/PMC9804656/ /pubmed/35703590 http://dx.doi.org/10.1002/cphc.202200237 Text en © 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ (https://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Research Articles
Khodayeki, Samaneh
Maftuhin, Wafa
Walter, Michael
Force Dependent Barriers from Analytic Potentials within Elastic Environments
title Force Dependent Barriers from Analytic Potentials within Elastic Environments
title_full Force Dependent Barriers from Analytic Potentials within Elastic Environments
title_fullStr Force Dependent Barriers from Analytic Potentials within Elastic Environments
title_full_unstemmed Force Dependent Barriers from Analytic Potentials within Elastic Environments
title_short Force Dependent Barriers from Analytic Potentials within Elastic Environments
title_sort force dependent barriers from analytic potentials within elastic environments
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9804656/
https://www.ncbi.nlm.nih.gov/pubmed/35703590
http://dx.doi.org/10.1002/cphc.202200237
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