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Acc Chem Res. 2007 Nov;40(11):1138-45. Epub 2007 Oct 4.

Simulations of ionic liquids, solutions, and surfaces.

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Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, United Kingdom.


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.

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