Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

ABSTRACT

Synthesis, volumetric and transport properties of the new third generation ionic liquid cholinium taurate, [Chol][Tau], are reported. Density, viscosity and electrical conductivity measurements of diluted aqueous solution of [Chol][Tau] were performed, while from the theoretical aspects density functional theory (DFT) calculations and molecular dynamics (MD) simulations have been applied in order to understand the nature of interactions and water structuring in the studied system. DFT approach was used to understand geometry and non-covalent interactions between [Chol]+ and [Tau]- ions, while radial distribution functions (RDFs) obtained after MD simulations were applied in order to determine the parts of the ionic liquid that are most responsible for the interaction with water.