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Title: Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids

Polymerized ionic liquids (PolyILs) are promising candidates for a wide range of technological applications due to their single ion conductivity and good mechanical properties. Tuning the glass transition temperature (T g) in these materials constitutes a major strategy to improve room temperature conductivity while controlling their mechanical properties. In this paper, we show experimental and simulation results demonstrating that in these materials T g does not follow a universal scaling behavior with the volume of the structural units V m (including monomer and counterion). Instead, T g is significantly influenced by the chain flexibility and polymer dielectric constant. We propose a simplified empirical model that includes the electrostatic interactions and chain flexibility to describe T g in PolyILs. Finally, our model enables design of new functional PolyILs with the desired T g.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [4] ;  [1] ;  [5] ;  [5] ;  [1] ;  [1] ;  [6] ;  [4] ;  [6]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Univ. of Silesia, Katowice (Poland). Inst. of Physics; Silesian Center for Education and Interdisciplinary Research, Chorzow (Poland)
  3. Univ. of Cincinnati, OH (United States). Dept. of Aerospace Engineering & Engineering Mechanics
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computational Sciences & Engineering Division
  5. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry
  6. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry
Publication Date:
Grant/Contract Number:
AC05-00OR22725; DMR-1408811; DEC-2014/15/B/ST3/04246
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 121; Journal Issue: 51; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Silesia, Katowice (Poland); Univ. of Tennessee, Knoxville, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); ORNL Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF); National Science Centre (Poland)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
OSTI Identifier:
1423008

Bocharova, V., Wojnarowska, Z., Cao, Peng-Fei, Fu, Y., Kumar, R., Li, Bingrui, Novikov, V. N., Zhao, S., Kisliuk, A., Saito, T., Mays, Jimmy W., Sumpter, B. G., and Sokolov, A. P.. Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids. United States: N. p., Web. doi:10.1021/acs.jpcb.7b09423.
Bocharova, V., Wojnarowska, Z., Cao, Peng-Fei, Fu, Y., Kumar, R., Li, Bingrui, Novikov, V. N., Zhao, S., Kisliuk, A., Saito, T., Mays, Jimmy W., Sumpter, B. G., & Sokolov, A. P.. Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids. United States. doi:10.1021/acs.jpcb.7b09423.
Bocharova, V., Wojnarowska, Z., Cao, Peng-Fei, Fu, Y., Kumar, R., Li, Bingrui, Novikov, V. N., Zhao, S., Kisliuk, A., Saito, T., Mays, Jimmy W., Sumpter, B. G., and Sokolov, A. P.. 2017. "Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids". United States. doi:10.1021/acs.jpcb.7b09423. https://www.osti.gov/servlets/purl/1423008.
@article{osti_1423008,
title = {Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids},
author = {Bocharova, V. and Wojnarowska, Z. and Cao, Peng-Fei and Fu, Y. and Kumar, R. and Li, Bingrui and Novikov, V. N. and Zhao, S. and Kisliuk, A. and Saito, T. and Mays, Jimmy W. and Sumpter, B. G. and Sokolov, A. P.},
abstractNote = {Polymerized ionic liquids (PolyILs) are promising candidates for a wide range of technological applications due to their single ion conductivity and good mechanical properties. Tuning the glass transition temperature (Tg) in these materials constitutes a major strategy to improve room temperature conductivity while controlling their mechanical properties. In this paper, we show experimental and simulation results demonstrating that in these materials Tg does not follow a universal scaling behavior with the volume of the structural units Vm (including monomer and counterion). Instead, Tg is significantly influenced by the chain flexibility and polymer dielectric constant. We propose a simplified empirical model that includes the electrostatic interactions and chain flexibility to describe Tg in PolyILs. Finally, our model enables design of new functional PolyILs with the desired Tg.},
doi = {10.1021/acs.jpcb.7b09423},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 51,
volume = 121,
place = {United States},
year = {2017},
month = {11}
}