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Title: Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions

Abstract

Ionic liquids with relatively low viscosities and broad windows of electrochemical stability are often constructed by pairing asymmetric cations with bisfluorosulfonylimide (FSI-) or bistrifylimide (NTf$$-\atop{2}$$) anions. In this work, we systematically studied the structures of ILs with these anions and related perfluoro bis-sulfonylimide anions with asymmetry and/or longer chains: (fluorosulfonyl)( trifluoromethylsulfonyl)imide (BSI$$-\atop{0,1}$$), bis(pentafluoroethylsulfonyl)imide (BETI-), and (trifluoromethylsulfonyl)(nonafluorobutylsulfonyl)imide (BSI$$-\atop{1,4}$$) using high energy X-ray scattering and molecular dynamics (MD) simulations methods. 1- alkyl-3-methylimidazolium cations with short (ethyl, Im$$+\atop{2,1}$$) and longer (octyl, Im$$+\atop{1,8}$$) hydrocarbon chains were selected to examine how the sizes of nonpolar hydrocarbon and fluorous chains affect IL structures and properties. In comparison to these, we also computationally explored the structure of ionic liquids with anions having longer fluorinated tails.

Authors:
 [1];  [1];  [2];  [2];  [2];  [2];  [2];  [3]; ORCiD logo [4];  [1]
+ Show Author Affiliations
  1. Rutgers Univ., Piscataway, NJ (United States)
  2. City Univ. (CUNY), Bayside, NY (United States). Queensborough Community College
  3. Univ. of Iowa, Iowa City, IA (United States)
  4. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1557109
Alternate Identifier(s):
OSTI ID: 1558137
Report Number(s):
BNL-211966-2019-JAAM
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ionic liquids

Citation Formats

Zhao, Man, Wu, Boning, Lall-Ramnarine, Sharon I., Ramdihal, Jasodra D., Papacostas, Kristina A., Fernandez, Eddie D., Sumner, Rawlric A., Margulis, Claudio J., Wishart, James F., and Castner, Jr., Edward W. Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions. United States: N. p., 2019. Web. doi:10.1063/1.5111643.
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Zhao, Man, Wu, Boning, Lall-Ramnarine, Sharon I., Ramdihal, Jasodra D., Papacostas, Kristina A., Fernandez, Eddie D., Sumner, Rawlric A., Margulis, Claudio J., Wishart, James F., & Castner, Jr., Edward W. Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions. United States. https://doi.org/10.1063/1.5111643
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Zhao, Man, Wu, Boning, Lall-Ramnarine, Sharon I., Ramdihal, Jasodra D., Papacostas, Kristina A., Fernandez, Eddie D., Sumner, Rawlric A., Margulis, Claudio J., Wishart, James F., and Castner, Jr., Edward W. Thu . "Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions". United States. https://doi.org/10.1063/1.5111643. https://www.osti.gov/servlets/purl/1557109.
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@article{osti_1557109,
title = {Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions},
author = {Zhao, Man and Wu, Boning and Lall-Ramnarine, Sharon I. and Ramdihal, Jasodra D. and Papacostas, Kristina A. and Fernandez, Eddie D. and Sumner, Rawlric A. and Margulis, Claudio J. and Wishart, James F. and Castner, Jr., Edward W.},
abstractNote = {Ionic liquids with relatively low viscosities and broad windows of electrochemical stability are often constructed by pairing asymmetric cations with bisfluorosulfonylimide (FSI-) or bistrifylimide (NTf$-\atop{2}$) anions. In this work, we systematically studied the structures of ILs with these anions and related perfluoro bis-sulfonylimide anions with asymmetry and/or longer chains: (fluorosulfonyl)( trifluoromethylsulfonyl)imide (BSI$-\atop{0,1}$), bis(pentafluoroethylsulfonyl)imide (BETI-), and (trifluoromethylsulfonyl)(nonafluorobutylsulfonyl)imide (BSI$-\atop{1,4}$) using high energy X-ray scattering and molecular dynamics (MD) simulations methods. 1- alkyl-3-methylimidazolium cations with short (ethyl, Im$+\atop{2,1}$) and longer (octyl, Im$+\atop{1,8}$) hydrocarbon chains were selected to examine how the sizes of nonpolar hydrocarbon and fluorous chains affect IL structures and properties. In comparison to these, we also computationally explored the structure of ionic liquids with anions having longer fluorinated tails.},
doi = {10.1063/1.5111643},
journal = {Journal of Chemical Physics},
number = 7,
volume = 151,
place = {United States},
year = {Thu Aug 15 00:00:00 EDT 2019},
month = {Thu Aug 15 00:00:00 EDT 2019}
}
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  • DOI: 10.1007/s00894-021-04749-6

What is the Origin of the Prepeak in the X-ray Scattering of Imidazolium-Based Room-Temperature Ionic Liquids?
journal, July 2011

  • Annapureddy, Harsha V. R.; Kashyap, Hemant K.; De Biase, Pablo M.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 30
  • DOI: 10.1021/jp205051t

Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021

Rational identification and characterisation of peptide ligands for targeting polysialic acid
journal, May 2020

  • Shastry, Divya G.; Irudayanathan, Flaviyan Jerome; Williams, Asher
  • Scientific Reports, Vol. 10, Issue 1
  • DOI: 10.1038/s41598-020-64088-z

A molecular dynamics method for simulations in the canonical ensemble
journal, January 2002

TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories
journal, May 2012

Structure of Binary Liquid Mixtures. I
journal, February 1968

Are Room Temperature Ionic Liquids Dilute Electrolytes?
text, January 2014

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