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

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