Correlations in the Structure and Dynamics of Ionic Liquids

Abstract

A very great deal of the experimental work on room-temperature ionic liquids was done after high-performance computing became readily available for quantum-chemical or molecular-dynamic calculations. I explore the use of modern computational methods to guide or aid laboratory work, and the importance of ‘old-fashioned’ theory, from before the age of fast computers. Debye and Hückel published the first really important theoretical work on correlations between charged particles, and the Nernst–Einstein formula is still used to understand electrical conductivities. I assess the usefulness of all these theoretical methods and ideas, and discuss the particular difficulties presented by ionic liquids.