title: Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses.
abstract: Frustration in chain packing has been proposed to play an important role in thermodynamic and dynamic properties of polymeric melts and glasses. Based on a quantitative analysis using Voronoi tessellations and large scale molecular dynamics simulations of flexible and semi-flexible polymers, we demonstrate that the rigid polymer chains have higher averaged Voronoi polyhedral volumes and significantly wider distribution of the volume due to frustration in the chain packing. Using these results, we discuss the advantage of the rigid polymers for possible enhancement of transport properties, e.g. for enhancing ionic conductivity in solid polymer electrolytes.
authors: National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. kumarr@ornl.gov
authors: Rajeev
authors: R
authors: Kumar
authors: Monojoy
authors: M
authors: Goswami
authors: Bobby G
authors: BG
authors: Sumpter
authors: Vladimir N
authors: VN
authors: Novikov
authors: Alexei P
authors: AP
authors: Sokolov
mesh_terms: D005898:Glass / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers