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Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses.
MedLine Citation:
PMID:  23423355     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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:
Rajeev Kumar; Monojoy Goswami; Bobby G Sumpter; Vladimir N Novikov; Alexei P Sokolov
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-2-20
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Feb 
Date Detail:
Created Date:  2013-2-20     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN-37831, USA. kumarr@ornl.gov.
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