Structuring of water in the new generation ionic liquid - Comparative experimental and theoretical study

Abstract

© 2015 Elsevier Ltd. All rights reserved. In this study, density, electrical conductivity and viscosity measurements were performed, while from the theoretical aspects, density functional theory calculations and molecular dynamics simulations have been applied in order to understand the fundamental properties of ionic liquids and water structuring in diluted ionic solutions. DFT approach was used to understand non-covalent interactions between 1-butyl-3-methylimidazolium cation ([bmim] + ) and anion, while radial distribution functions were applied in order to determine the molecule sites that are principally responsible for the interaction with water.