Natural deep eutectic solvent (NADES) produced by using various naturally available hydrogen bond acceptors (HBA) (e.g. betaine, alanine, Choline chloride) with naturally available organic acids and sugars (e.g. lactic acid, malic acid, citric acid and fructose) at various molar mixing ratios. Thermophysical properties including water content, thermal stability, density and gas solubility of CO2 and N2 were experimented at different isotherms for wide pressures range up to 50 bars. Moreover, detailed rheological experiments were conducted on the studied materials to obtain viscosity. Moreover, a density functional theory (DFT) and classical molecular dynamics (MD) methods have been used for investigating the physicochemical properties, structuring, dynamics and interfacial behavior of the studied NADES from the nanoscopic point of view to infer its viability for extensive usage. A pressure driven physisorption mechanism was observed and for the studied eutectic solvents, which were repeatable for various times without any degradation in the solubility performance. No hysteresis was observed and no significant swelling tendency of the samples was recorded. The rheological experimental results show usual shear-thinning effect in which the viscosity decreases with shear rate at all studied isotherms. Studied NADES samples showed a very similar viscosity profiles with widely studied ionic liquids for which the viscosities decreases with the increasing temperature. DFT simulations yielded with an accurate quantification of short-range interaction; liquid state was also characterized via middle-range as well as long-range interactions together with volumetric effects. Radial distribution functions were studied for better understanding of the molecular orientations.

A detailed study on thermophysical properties of natural deep eutectic solvents via combined experimental and theoretical approaches

255th National Meeting (2018)

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