Ab initio molecular dynamics study of topological defects in polymers
Abstract
The behavior of topological defects in polyethylene such as entanglements and knots has been studied by means of first-principles molecular dynamics. Previous results within the single-chain approximation have been extended to computationally demanding bulk-like environments, where chain rupture phenomena prove to be essentially intra-chain processes. Further simulations performed with classical molecular dynamics show that the stress field is very long-ranged in the axial direction of the polymer crystal, and that it profoundly affects the topology and the geometry of the first two shells of neighboring chains.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2001
- Bibcode:
- 2001APS..MARN19001K