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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:
 [1];  [1];  [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Center for Computational Sciences
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1072146
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Volume: 15; Journal Issue: 13; Journal ID: ISSN 1463--9076
Country of Publication:
United States
Language:
English

Citation Formats

Kumar, Rajeev, Goswami, Monojoy, Sumpter, Bobby G, Novikov, Vladimir, and Sokolov, Alexei P. Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses. United States: N. p., 2013. Web. doi:10.1039/c3cp43737j.
Kumar, Rajeev, Goswami, Monojoy, Sumpter, Bobby G, Novikov, Vladimir, & Sokolov, Alexei P. Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses. United States. doi:10.1039/c3cp43737j.
Kumar, Rajeev, Goswami, Monojoy, Sumpter, Bobby G, Novikov, Vladimir, and Sokolov, Alexei P. Tue . "Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses". United States. doi:10.1039/c3cp43737j.
@article{osti_1072146,
title = {Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses},
author = {Kumar, Rajeev and Goswami, Monojoy and Sumpter, Bobby G and Novikov, Vladimir and Sokolov, Alexei P},
abstractNote = {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.},
doi = {10.1039/c3cp43737j},
journal = {Physical Chemistry Chemical Physics},
issn = {1463--9076},
number = 13,
volume = 15,
place = {United States},
year = {2013},
month = {1}
}