Simulations of Ionic Liquids, Solutions, and Surfaces

We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion...

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Bibliographic Details
Published in:Accounts of chemical research 2007-11, Vol.40 (11), p.1138-1145
Main Authors: Lynden-Bell, Ruth M, Del Pópolo, Mario G, Youngs, Tristan G. A, Kohanoff, Jorge, Hanke, Christof G, Harper, Jason B, Pinilla, Carlos C
Format: Article
Language:English
Subjects:
Cations - chemistry
Computer Simulation
Imidazolines - chemistry
Ionic Liquids - chemistry
Models, Chemical
Models, Molecular
Quantum Theory
Sensitivity and Specificity
Solutions - chemistry
Surface Properties
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Summary:We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion–ion and solute–solvent interactions. We find interesting local alignments of cations at the gas–liquid and solid–liquid interfaces, which give a potential drop through the surface. If the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.
ISSN:0001-4842
1520-4898
DOI:10.1021/ar700065s