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Cited by 458

The DOI matches its Crossref record; 31 of the 31 references it cites were found in a registry or an index.

Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures

Jiang, Wei, Wang, Yanting, Voth, Gregory A.·2007·The Journal of Physical Chemistry B
DOI 10.1021/jp067142l
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Abstract

Molecular dynamics simulations have been carried out to investigate nanostructural organization in mixtures of 1-octyl-3-methylimidazolium nitrate ionic liquid and water at multiple water concentrations. Evolution of the polar network, water network, and micelle structures is visualized and analyzed via partial radial distribution functions. The calculated static partial structure factors show that within the range of water contents examined, polar networks, water networks, and micelles possess an approximately invariant characteristic length at around 20 A. Furthermore, the above calculations point out that, as the amount of water increases, the polar network is continuously broken up (screened) by the intruding water, while the structural organization of the water network and the micelle exhibits a turnover. At the turnover point, the most ordered micelle (cation-cation) structure and water (water-anion-water) network are formed. Thereafter, the structural organization abates drastically, and only loose micelle structure exists due to the dominant water-water interactions. The simulated turnover of structural organization agrees with the sharpest peak in the experimentally obtained structure factor in aqueous solutions of similar ionic liquids; the simulated water structure reveals that water can form liquidlike associated aggregates due to the planar symmetry and strong basicity of NO(3)-, in agreement with experiment. The turnover of structural organization of micelles results from the persistent competition between the hydrophobic interactions of the nonpolar groups and the breakup of the charged polar network with increasing water content, whereas the turnover of the water network results from the competition between the water-water and water-anion interactions.

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Metadata

Authors
Jiang, W., Wang, Y., & Voth, G. A.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2007-02-27
Volume
111
Issue
18
Pages
4812-4818
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp067142l
OpenAlex
W2053010217
Cited by
458
References
31
FWCI
10.77
Type
journal article
Language
en
Open access
closed

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