Theoretical and computational study of nanostructures dispersion on ionic liquids and its mixtures

Résumé

In this thesis, an exhaustive study of ionic liquids (ILs) and their mixtures in different conditions is presented. These materials present a very interesting set of properties that makes them ideal for multiple applications, e.g. batteries, super-capacitors or as universal solvents. The main aim of this work is to draw a very detailed picture of the behaviour of these dense ionic fluids in presence of structures of different sizes, topologies and materials. To achieve this task, molecular simulations were performed to characterize a wide variety of scenarios such as ILs and their mixtures in presence of relatively small spherical particles or confined between planar interfaces. To complement and to better understand the obtained results, theoretical models are also proposed and validated. In addition, for some systems, the results were supported by experimental measurements, showing in all cases very good agreement with the computational results. Altogether, a very deep understanding of the fundamental properties of ILs is achieved, which brings closer the possibility of studying and understanding dispersions of larger and more complex structures in these media.