There are thousands of papers published every year investigating the properties and
possible applications of ionic liquids. Industrial use of these exceptional fluids requires …

Molecular dynamics (MD) simulation, and theoretical chemistry in general, have been
central tools in the study of ionic liquids (ILs) and eutectic solvents, both of which are fluid …

A general, transferable, polarizable force field for molecular simulation of ionic liquids (ILs)
and their mixtures with molecular compounds is developed. This polarizable model is …

Ionic liquids are becoming increasingly popular for practical applications such as biomass
processing and lithium-ion batteries. However, identifying ionic liquids with optimal …

High-temperature molten salt research is undergoing somewhat of a renaissance these
days due to the apparent advantage of these systems in areas related to clean and …

Recently, ionic liquid mixtures have been widely studied and successfully applied in many
fields. However, the basic knowledge of their molecular interactions is not yet fully …

The liquid structure and electrical screening ability of ionic liquids are fundamentally
intertwined. The molecular nature of the charge carriers means that screening distances of …

The properties of room-temperature ionic liquids (ILs) may be viewed as resulting from a
balance of electrostatic interactions that can be tuned at short range but constrained to …

Computation of intermolecular interactions is a challenge in drug discovery because
accurate ab initio techniques are too computationally expensive to be routinely applied to …

We propose a new nonpolarizable molecular mechanics force field for concentrated
aqueous solutions of lithium bistriflylimide (LiTFSI), a promising candidate for battery …