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Issue 13, 2015
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Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

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Abstract

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([EMIM]+[ACE]) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulations of 300 ns length and 200 ns equilibration time. The solutes are simple model spheres which are either positively or negatively charged with a valency of one, or uncharged. The numerical findings indicate a distinct solvation behavior with the occurrence of well-pronounced solvation shells whose composition significantly depends on the charge of the solute. All the results of our simulations evidence the existence of a long-range perturbation effect in presence of the solutes. Our findings validate the dominance of electrostatic interactions with regard to unfavorable entropic ordering effects which elucidates the enthalpic character of the solvation process in ionic liquids for charged solutes.

Graphical abstract: Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

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Article information


Submitted
14 Nov 2014
Accepted
03 Feb 2015
First published
06 Feb 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 8480-8490
Article type
Paper

Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

V. Lesch, A. Heuer, C. Holm and J. Smiatek, Phys. Chem. Chem. Phys., 2015, 17, 8480
DOI: 10.1039/C4CP05312E

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