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

Details

Serval ID
serval:BIB_E2A3992676A8
Type
Article: article from journal or magazin.
Collection
Publications
Title
First-principles molecular dynamics study of a polymer under tensile stress
Journal
Journal of Chemical Physics
Author(s)
Röhrig U.F., Frank I.
ISSN
1089-7690 (electronic)
ISSN-L
0021-9606 (Print)
Publication state
Published
Issued date
2001
Peer-reviewed
Oui
Volume
115
Number
18
Pages
8670
Language
english
Abstract
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.
Web of science
Create date
30/10/2015 9:52
Last modification date
20/08/2019 17:06
Usage data