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

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Ute F. Röhrig
  • Irmgard Frank

Externe Organisationen

  • Ludwig-Maximilians-Universität München (LMU)
  • ETH Zürich
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)8670-8674
Seitenumfang5
FachzeitschriftJournal of Chemical Physics
Jahrgang115
Ausgabenummer18
Frühes Online-Datum26 Okt. 2001
PublikationsstatusVeröffentlicht - 8 Nov. 2001
Extern publiziertJa

Abstract

A study of cis-polyacetylene fragments under tensile stress using first-principles molecular dynamics was presented. Tensile stress lowered the barrier of a cis-trans isomerization of conjugated carbon-carbon double bonds. Mechanical stress could not convert the transition state of reaction into a stable or metastable minimum. A model for breaking of bonds in polymers was developed. It was capable of predicting the rupture forces in small systems.

ASJC Scopus Sachgebiete

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First-principles molecular dynamics study of a polymer under tensile stress. / Röhrig, Ute F.; Frank, Irmgard.
in: Journal of Chemical Physics, Jahrgang 115, Nr. 18, 08.11.2001, S. 8670-8674.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Röhrig UF, Frank I. First-principles molecular dynamics study of a polymer under tensile stress. Journal of Chemical Physics. 2001 Nov 8;115(18):8670-8674. Epub 2001 Okt 26. doi: 10.1063/1.1411995
Röhrig, Ute F. ; Frank, Irmgard. / First-principles molecular dynamics study of a polymer under tensile stress. in: Journal of Chemical Physics. 2001 ; Jahrgang 115, Nr. 18. S. 8670-8674.
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