Voronoi space division of a polymer: Topological effects, free volume, and surface end segregation

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Voronoi space division of a polymer: topological effects, free volume, and surface end segregation.

In order to investigate the topological effects of chain molecules, united-atom molecular dynamics simulations of a 500-mer polyethylene linked by 50 hexyl groups (a grafted polymer having 52 ends) are carried out and analyzed in terms of Voronoi space division. We find that the volume of a Voronoi polyhedron for a chain end is larger than that for an internal or junction atom, and that it is t...

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ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2004

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.1629678