Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide

X ray scattering and simulations

Cherry S. Santos, Harsha V R Annapureddy, N. Sanjeeva Murthy, Hemant K. Kashyap, Ed Castner, Claudio J. Margulis

Research output: Contribution to journalArticle

107 Citations (Scopus)

Abstract

We report the combined results of computational and x ray scattering studies of amorphous methyltributylammonium bis(trifluoromethylsulfonyl)amide as a function of temperature. These studies included the temperature range for the normal isotropic liquid, a deeply supercooled liquid and the glass. The low q peaks in the range from 0.3 to 1.5 Å -1 in the structure function of this liquid can be properly accounted for by correlations between first and second nearest neighbors. The lowest q peak can be assigned to real space correlations between ions of the same charge, while the second peak arises mostly from nearest neighbors of opposite charge. Peaks at larger q values are mostly intramolecular in nature. While our simulated structure functions provide an excellent match to our experimental results and our experimental findings agree with previous studies reported for this liquid, the prior interpretation of the experimental data in terms of an interdigitated smectic A phase is not supported by our simulations. In this work, we introduce a set of general theoretical partitions of real and reciprocal space correlations that allow for unambiguous analysis of all intra- and interionic contributions to the structure function and coherent scattering intensity. We find that the intermolecular contributions to the x ray scattering intensity are dominated by the anions and cross terms between cations and anions for this ionic liquid.

Original languageEnglish
Article number064501
JournalJournal of Chemical Physics
Volume134
Issue number6
DOIs
Publication statusPublished - Feb 14 2011

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X ray scattering
amides
Anions
X-Rays
Ionic Liquids
Temperature
Liquids
liquids
scattering
Glass
Cations
x ray scattering
Reference Values
x rays
simulation
Scattering
Ions
Coherent scattering
X rays
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide : X ray scattering and simulations. / Santos, Cherry S.; Annapureddy, Harsha V R; Murthy, N. Sanjeeva; Kashyap, Hemant K.; Castner, Ed; Margulis, Claudio J.

In: Journal of Chemical Physics, Vol. 134, No. 6, 064501, 14.02.2011.

Research output: Contribution to journalArticle

Santos, Cherry S. ; Annapureddy, Harsha V R ; Murthy, N. Sanjeeva ; Kashyap, Hemant K. ; Castner, Ed ; Margulis, Claudio J. / Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide : X ray scattering and simulations. In: Journal of Chemical Physics. 2011 ; Vol. 134, No. 6.
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