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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1007/bf01129149

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0948-5023

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Mixtures of aminoacid based ionic liquids and wat

Authors: Vitaly V Chaban Eudes Eterno Fileti
Publish Date: 2015/08/16
Volume: 21, Issue: 9, Pages: 236-
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Abstract

New ionic liquids ILs involving increasing numbers of organic and inorganic ions are continuously being reported We recently developed a new force field in the present work we applied that force field to investigate the structural properties of a few novel imidazoliumbased ILs in aqueous mixtures via molecular dynamics MD simulations Using cluster analysis radial distribution functions and spatial distribution functions we argue that organic ions imidazolium deprotonated alanine deprotonated methionine deprotonated tryptophan are well dispersed in aqueous media irrespective of the IL content Aqueous dispersions exhibit desirable properties for chemical engineering The ILs exist as ion pairs in relatively dilute aqueous mixtures 10 mol while more concentrated mixtures feature a certain amount of larger ionic aggregates

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