Temperature-dependent structure of ionic liquids

X-ray scattering and simulations

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

Research output: Contribution to journalArticle

113 Citations (Scopus)

Abstract

In this article we determine the temperature-dependent structure of the tetradecyltrihexylphosphonium bis(trifluoromethylsulfonyl)amide ionic liquid using a combination of X-ray scattering and molecular dynamics simulations. As in many other room-temperature ionic liquids three characteristic intermolecular peaks can be detected in the structure function S(q). A prepeak or first sharp diffraction peak is observed at about q = 0.42 Å -1. Long range anion-anion correlations are the most important contributors to this peak. In all systems we have studied to date, this prepeak is a signature of solvation asymmetry. The peak in S(q) near q = 0.75 Å -1 is the signature of ionic alternation and arises from the charge ordered separation of ions of the same charge. The most intense diffraction peak near q = 1.37 Å -1 arises from short-range separation between ions of opposite charge combined with a significant contribution from cationic carbon-carbon interactions, indicating that cationic hydrophobic tails have significant contacts.

Original languageEnglish
Pages (from-to)133-143
Number of pages11
JournalFaraday Discussions
Volume154
DOIs
Publication statusPublished - 2012

Fingerprint

Ionic Liquids
X ray scattering
Anions
Carbon
Diffraction
Ions
Solvation
liquids
scattering
Amides
Molecular dynamics
x rays
simulation
Temperature
temperature
signatures
Computer simulation
anions
carbon
alternations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Kashyap, H. K., Santos, C. S., Annapureddy, H. V. R., Murthy, N. S., Margulis, C. J., & Castner, E. (2012). Temperature-dependent structure of ionic liquids: X-ray scattering and simulations. Faraday Discussions, 154, 133-143. https://doi.org/10.1039/c1fd00059d

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

In: Faraday Discussions, Vol. 154, 2012, p. 133-143.

Research output: Contribution to journalArticle

Kashyap, HK, Santos, CS, Annapureddy, HVR, Murthy, NS, Margulis, CJ & Castner, E 2012, 'Temperature-dependent structure of ionic liquids: X-ray scattering and simulations', Faraday Discussions, vol. 154, pp. 133-143. https://doi.org/10.1039/c1fd00059d
Kashyap, Hemant K. ; Santos, Cherry S. ; Annapureddy, Harsha V R ; Murthy, N. Sanjeeva ; Margulis, Claudio J. ; Castner, Ed. / Temperature-dependent structure of ionic liquids : X-ray scattering and simulations. In: Faraday Discussions. 2012 ; Vol. 154. pp. 133-143.
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