Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Florian DommertChristian Holm

Abstract

Classical molecular dynamics simulations are a valuable tool to study the mechanisms that dominate the properties of ionic liquids (ILs) on the atomistic and molecular level. However, the basis for any molecular dynamics simulation is an accurate force field describing the effective interactions between all atoms in the IL. Normally this is done by empirical potentials which can be partially derived from quantum mechanical calculations on simple subunits or have been fitted to experimental data. Unfortunately, the number of accurate classical non-polarizable models for ILs that allow a reasonable description of both dynamical and statical properties is still low. However, the strongly increasing computational power allows one to apply computationally more expensive methods, and even polarizable-force-field-based models on time and length scales long enough to ensure a proper sampling of the phase space. This review attempts to summarize recent achievements and methods in the development of classical force fields for ionic liquids. As this class of salts covers a large number of compounds, we focus our review on imidazolium-based ionic liquids, but show that the main conclusions are valid for non-imidazolium salts, too. Insight ...Continue Reading

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