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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

2011; American Chemical Society; Volume: 115; Issue: 9 Linguagem: Inglês

10.1021/jp1113202

1520-6106

Carlos E. S. Bernardes, Manuel E. Minas da Piedade, José N. Canongia Lopes,

Electrochemical Analysis and Applications

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-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).