The simulation of imidazolium-based ionic liquids†.

In the absence of reliable experimental data, significant difficulties have been encountered in the design of force fields for the simulation of imidazolium-based ionic liquids. This review examines the problems encountered and improvements made in developing force fields for the study of imidazolium-based ionic liquids. The performance of these models is assessed with respect to the prediction of structural and dynamical properties and compared with results from recently published ab initio molecular dynamics studies. Many of the original force fields have now been employed to study interfacial, mixing and solvation phenomena and in association with the ab initio molecular dynamics results, these studies have highlighted a number of potential areas for improvement, particularly with respect to the accurate modelling of charge transfer effects and hydrogen bond formation. [ABSTRACT FROM AUTHOR]