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Thermodynamic modelling of mixtures containing antioxidants, organic solvents and ionic liquids


E. Panteli1 and E. Voutsas1

1National Technical University of Athens, Greece

Keywords: ionic liquids, UNIFAC, COSMO-RS
property: solubility
material: antioxidants

Antioxidants are compounds of great interest for the food industry, while they are also widely used in pharmaceutical and biotechnological applications. Ionic liquids (ILs) on the other hand are a relatively new class of solvents that have been the focus of much research in recent years in the scientific community due to some unique properties such as low melting points (<100οC), broad temperature range in which they exist as liquids, high solubilities in them of polar and non polar organic compounds, as well as of inorganic compounds. Also, due to their very low vapour pressures, near zero emissions in the atmosphere are expected, unlike the volatile organic solvents. On top of that, by simply changing the cation and/or the anion of the IL it is possible to finely tune their intrinsic thermophysical properties making them appropriate for a specific application (designer solvents). In the scope of making ILs attractive for applications in the industry it is important to fundamentally understand their nature and their behavior in the presence of other compounds.

The present study focuses on the thermodynamic modelling of phase equilibrium of mixtures that contain antioxidants, organic solvents and ionic liquids. Illustrative examples presented in this study include: (a) correlation of binary mixtures and prediction of ternary ones using only binary parameters with local composition models; (b) prediction of solubilities of antioxidants in organic solvents with UNIFAC; (c) predicton of antioxidant solubilities in organic solvents and ionic liquids with the COSMO-RS model.


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