Computational studies of room temperature ionic liquid-water mixtures

Room temperature ionic liquids (IL) have been used in numerous applications in chemistry. Addition of water alters many of their properties making it possible to custom design solvents for specific applications. Along with experiments, computational studies using various approaches have provided key...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2011-01, Vol.47 (22), p.6228-6241
Main Authors: Bhargava, B L, Yasaka, Yoshiro, Klein, Michael L
Format: Article
Language:English
Subjects:
Aggregates
Computation
Design engineering
Dynamical systems
Dynamics
Ionic liquids
Liquids
Solvents
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Summary:Room temperature ionic liquids (IL) have been used in numerous applications in chemistry. Addition of water alters many of their properties making it possible to custom design solvents for specific applications. Along with experiments, computational studies using various approaches have provided key insights into the structure and dynamics of IL systems, as well as aggregate formation and phase behavior of the IL/water mixtures. These systems provide computational challenges since ILs and IL/water mixtures are viscous liquids with intrinsically slow processes and structural organization over surprisingly large length scales, which push the limits of applicability of the available techniques. Recent developments in the studies of IL/water mixtures using computational methodologies are reviewed and the future prospects for the field are briefly discussed.
ISSN:1359-7345
1364-548X
DOI:10.1039/c1cc10575b