Experimental and Computational investigation of room temperature ionic liquids and their binary mixtures.

Room Temperature Ionic Liquids (RTILs) are an exciting novel class of materials, whose interest stems from their environmentally sustainable performances in several applications. They are composed solely by ionic species with a melting point lower than 100°C. Their negligible vapour pressure and high thermal and electrochemical stability make them very appealing for many applications, including (bio-) catalysis, separation, synthesis, electrochemistry, lubrication. This wide spectrum of applications reflects the complexity of their chemical-physical properties. This complexity is the consequence of the delicate balance between long range coulombic and short range dispersive interactions in these materials. Our group is involved in the exploration of structural and dynamic properties of RTILs and their mixtures with molecular compounds (e.g. water, alcohols, polymers etc), using an integrated experimental and computational approach. Making use of Large Scale Facilities (synchrotron and reactor sources) we explore the morphological organization and the relaxation processes in these systems. These experimental data are complemented with in-house X-ray and spectroscopic tools. The experimental results are being rationalised by High Performance Computing (HPC) at facilities such as CASPUR and CINECA, modelling the morphology and the dynamics in these systems using both ab initio and classical Molecular Dynamics techniques. As a consequence of the long spatial and temporal correlations in these systems, HPC is required. In this presentation, we will highlight some of the recent results that we obtained on both structure and dynamics in RTILs by a joint use of experimental and HP computational approaches.