학술논문
Stretching siloxanes: An ab initio molecular dynamics study
Document Type
Report
Author
Source
Chemical Physics Letters. Oct 3, 2005, Vol. 414 Issue 1-3, p132, 6 p.
Subject
Language
English
ISSN
0009-2614
Abstract
To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.cplett.2005.07.118 Byline: E.M. Lupton (a), C. Nonnenberg (a), I. Frank (a), F. Achenbach (b), J. Weis (c), C. Brauchle (a) Abstract: We present an ab initio molecular dynamics study of siloxane elastomers placed under tensile stress for comparison with single molecule AFM experiments. Of particular interest is stress-induced chemical bond breaking in the high force regime, where a description of the molecular electronic structure is essential to determine the rupture mechanism. We predict an ionic mechanism for the bond breaking process with a rupture force of 4.4nN for an isolated siloxane decamer pulled at a rate of 27.3m/s and indicate lower values at experimental polymer lengths and pulling rates. Author Affiliation: (a) Department of Chemistry and Biochemistry, and Center for Nanoscience, Ludwig Maximilians University Munich, Butenandtstrasse 5-13, Haus E, 81377 Munich, Germany (b) Wacker Chemie GmbH, Werk Burghausen, 84480 Burghausen, Germany (c) Consortium fur elektrochemische Industrie GmbH, Zielstattstrasse 20, 81379 Munich, Germany Article History: Received 12 April 2005; Revised 21 July 2005