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

Simulations of ionic liquids, solutions, and surfaces.

Author information

  • 1Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, United Kingdom. rmlb@cam.ac.uk

Abstract

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.

PMID:
17914887
DOI:
10.1021/ar700065s
[PubMed - indexed for MEDLINE]
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