The present proposal for a Medium Size Research project focuses on the advancement of knowledge on the role of water as a substantial component in mixtures with salts, leading to two classes of compounds: namely water-based Deep Eutectic Solvents (wDES, where water plays the role of hydrogen bonding donor agent) and water-in-salt (WiS) systems. In both classes of high impact solvent media, water¿s polar nature and its strong hydrogen bonding donor and acceptor capability are envisaged to play a major role in affecting and driving macroscopic performances.
These systems will be characterized using state of the art experimental (X-ray/Neutron scattering, NMR, IR and Raman spectroscopies etc.) and computational (Molecular Dynamics) methods, in order to extract atomistically resolved information on the nature of interactions involved in these interesting media. The synergic nature of this multidisciplinary approach will ensure a robust and accurate determination of water role in driving structure.
wDES will be prepared mixing water with different choline-based salts, to achieve low melting point at stoichiometric ratios. The structural properties of these systems will be explored and their capability to act as solvent for carbohydrates will be tested.
WiS will be prepared with different di-perfluoroalkyl-sulfonimide, lithium or sodium salts, to probe their phase diagram. Suitably selected WiS will be studied at structural level and electrochemical properties will be investigated.
The proposing team has well-established reputation in the exploitation of the different complementary techniques for such a task that guarantees the success of the proposed research plan.
This Medium Size Research Project has a high potential for delivering important discoveries and robust comprehension on the role of water in diverse neoteric systems, where it plays the role of essential component. The understanding of the effects of water polar nature and high hydrogen bonding donor and acceptor capability will be important both from first principle science and for its implications on macroscopic performances of new classes of solvent media.
Such a progress will be achieved thanks to the synergy between experimental and computational tools, a very successful approach in applied research.
The Research activity would perfectly fit into the state of the art in the field of DES and WiS applications. We stress that our preliminary investigation 36, is the first delivering fundamental information on the nature of interactions in the first reported wDES. Also our recent work on the nature of cyclodextrin solvation in DES, highlighted the important role of multidisciplinary approach to discover atomistic details of solvation processes in this kind of systems. Our preliminary results indicate that also the newly proposed wDES will nicely perform as suitable solvents for cyclodextrins and higher carbohydrates. Concerning the study of WiS systems, we wish to mention that the most outstanding works recently appeared in the literature share the common feature of exploiting a highly complementary set of experimental and computational tools, similarly to what we presently propose herein.