Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures.

ABSTRACT: In this paper, we investigate the solvation of coffee ingredients including caffeine, gallic acid as representative for phenolic compounds and quercetin as representative for flavonoids in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate [C₂mim][OAc] at various concentrations. Due to the anisotropy of the solutes we show that classical Kirkwood-Buff theory is not appropriate to study solvation effects with increasing ionic liquid content. However, excess coordination numbers as well as the mean residence time of solvent molecules at the surface of the solutes can be determined by Voronoi tessellation. Since the volume of the hydration shells is also available by this method, solvation free energies will be discussed as a function of the ionic liquid conce

SUBMITTER: Zeindlhofer V 

PROVIDER: S-EPMC5361174 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature