Ionic liquids as solvents for rare-earth metals: a combined XAS and Molecular Dynamics study

In this work a detailed investigation of the structural organization of ILs, both monocationic and dicationic, and their water mixtures has been carried out by combining XAS spectroscopy and Classical MD simulations. The same joint XAS-MD approach has been also applied to the study of the solvation properties of Ln(III) salts dissolved in ILs. The original application of EXAFS and MD simulations paves the route for the systematic use of an integrated approach, with increased reliability, in the structural investigation of ILs. All together these issues are expected to be of great help in the systematic design of IL systems to meet the requirements of key applications.