Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 13, Pages 4604-4609Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp43737j
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Funding
- Division of Materials Science and Engineering, U.S. Department of Energy, Office of Basic Energy Sciences
- Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
- UT-Battelle through the LDRD program [05608]
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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.
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