Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses

Kumar, Rajeev; Goswami, Monojoy; Sumpter, Bobby G; Novikov, Vladimir; Sokolov, Alexei P

doi:10.1039/c3cp43737j

Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses

Journal Article · Tue Jan 01 04:00:00 EST 2013 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c3cp43737j· OSTI ID:1072146

Kumar, Rajeev ^[1]; Goswami, Monojoy ^[1]; Sumpter, Bobby G ^[1]; Novikov, Vladimir ^[1]; Sokolov, Alexei P ^[1]

ORNL

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.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL); Center for Computational Sciences

Sponsoring Organization:: DOE Office of Science; SC USDOE - Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1072146

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 13 Vol. 15; ISSN 1463-9076

Country of Publication:: United States

Language:: English

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