Simulations of ionic liquids, solutions, and surfaces

Acc Chem Res. 2007 Nov;40(11):1138-45. doi: 10.1021/ar700065s. Epub 2007 Oct 4.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Cations / chemistry
  • Computer Simulation*
  • Imidazolines / chemistry*
  • Ionic Liquids / chemistry*
  • Models, Chemical*
  • Models, Molecular
  • Quantum Theory
  • Sensitivity and Specificity
  • Solutions / chemistry
  • Surface Properties

Substances

  • Cations
  • Imidazolines
  • Ionic Liquids
  • Solutions