On the not so anomalous water-induced structural transformations of choline chloride–urea (reline) deep eutectic system
Hugo P. Monteiro, Alexandre Paiva, Ana Rita C. Duarte, Nuno Galamba
Abstract
and a structural transition that stabilizes above 41 wt% is observed, consistent with ND/EPSR results. Despite limitations in the force fields, we argue that the experimental and simulation opposite pictures could be related to an underestimation of water's hydrogen bond network portrayed by the EPSR method. Overall, a smoother transition from a DES to an aqueous solution of the DES components is portrayed by MD, compared with ND/EPSR.
Topics & Concepts
Choline chlorideEutectic systemUreaDeep eutectic solventChemistryChlorideCholineChemical engineeringOrganic chemistryCrystallographyBiochemistryEngineeringMicrostructureIonic liquids properties and applicationsChemical and Physical Properties in Aqueous SolutionsThermodynamic properties of mixtures