Density functional theory and experimental characterization of the molecular and vibrational structure of sulfone/water systems

The present project is aimed at studying sulfone containing various systems, mainly their aqueous binary and ternary solutions, using selected macroscopic and microscopic approaches. Organic solvents, particularly sulfones, are widely used in lithium-ion batteries because of their high dielectric constant and compatibility with common cathodes and anodes. Recently, organic/water hybrid electrolytes are considered promising in various non-lithium aqueous rechargeable metalion batteries. The hybrid solvent used in the system can dramatically change the properties of such batteries. Therefore, an efficient strategy for ‘‘tuning’’ the properties of hybrid electrolytes is to understand the intermolecular interactions that occur in a system over a wide concentration range. The implementation of the current project will provide information on the structural, thermodynamic and spectral properties of sulfone containing aqueous solutions by the means of quantum chemical calculations, infrared and Raman spectroscopy, surface tension, viscosity, and density measurements. The knowledge of physicochemical properties of these systems will be useful for assessing their potential application in chemical technology.