First-principles molecular dynamics study of a polymer under tensile stress

Détails

ID Serval
serval:BIB_E2A3992676A8
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Titre
First-principles molecular dynamics study of a polymer under tensile stress
Périodique
Journal of Chemical Physics
Auteur(s)
Röhrig U.F., Frank I.
ISSN
1089-7690 (electronic)
ISSN-L
0021-9606 (Print)
Statut éditorial
Publié
Date de publication
2001
Peer-reviewed
Oui
Volume
115
Numéro
18
Pages
8670
Langue
anglais
Résumé
We present first-principles simulations of cis-polyacetylene fragments under tensile stress. The barrier of a cis-trans isomerization of conjugated carbon-carbon double bonds is lowered by tensile stress. However, it does not seem likely that the barrier can be sufficiently reduced to achieve a cis-trans isomerization in an atomic force microscopy experiment. In particular, the transition state of the reaction cannot be converted into a stable or metastable minimum by mechanical stress. We devise a general model for the calculation of bond rupture probabilities.
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Création de la notice
30/10/2015 8:52
Dernière modification de la notice
20/08/2019 16:06
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