Ab initio molecular dynamics study of topological defects in polyethylene strands
Abstract
The mechanical resistance of polyethylene strands subject to tension and the way their properties are affected by the presence of knots(Nature 399), 46 (1999); JCP 111, 9434 (1999). and entanglements(JPCB, in press) (2000). are studied using first-principles molecular dynamics calculations. The presence of topological defects significantly weakens the chain strength, and the radicals generated at the rupture undergo a series of unexpected ``femto'' chemical reactions(JACS 121), 11827 (1999)..
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2000
- Bibcode:
- 2000APS..MARS36192S