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American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 9(115), p. 2067-2074, 2011

DOI: 10.1021/jp1113202

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The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water

This paper is available in a repository.
This paper is available in a repository.

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Abstract

Several structural features of aqueous solutions of the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate were analyzed in the entire concentration range using molecular dynamics simulation results. Different analysis tools developed in-house were applied to describe the size and connectivity of different water and ion aggregates as a function of the solution concentration. Four concentration ranges-x(H(2)O)<0.5, 0.5<x(H(2)O)<0.8, 0.8<x(H(2)O)<0.95, and x(H(2)O)>0.95-with four distinct structural regimes--isolated water molecules, chain-like water aggregates, bicontinuous system, and isolated ions or small ion clusters--were identified and discussed, including two different percolation limits: that of water in the ionic liquid network (around x(H(2)O)=0.8) and that of the ionic liquid in water (around x(H(2)O)=0.95).