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On the Structure and Dynamics of Ionic Liquids

Del Pópolo, Mario G., Voth, Gregory A.·2004·The Journal of Physical Chemistry B
DOI 10.1021/jp0364699
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Abstract

The structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium nitrate is studied by molecular dynamics simulations. We find long-range spatial correlations between the ions and a three-dimensional local structure that reflects the asymmetry of the cations. The main contribution to the configurational energy comes from the electrostatic interactions which leads to charge-ordering effects. Radial screening and three-dimensional distribution of charge are also analyzed. The motion of a single ion is studied via velocity and reorientational correlation functions. It is found that ions “rattle” in a long-lived cage, while the orientational structure relaxes on a time scale longer than 200 ps. As in a supercooled liquid, the mean square displacements reveal a subdiffusive dynamics. In addition, the presence of dynamic heterogeneities can be detected by analyzing the non-Gaussian behavior of the van Hove correlation function and the spatial arrangement of the most mobile ions. The short-time collective dynamics is also studied through the electric current time correlation function.

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Authors
Del Pópolo, M. G., & Voth, G. A.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2004-01-08
Volume
108
Issue
5
Pages
1744-1752
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp0364699
OpenAlex
W2045557804
Cited by
713
References
0
FWCI
16.86
Type
journal article
Language
en
Open access
closed

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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