Theoretical and Computational Study of the Structure and Dynamics of Ionic Liquid Mixtures: Thermodynamical and Interfacial Properties

Abstract

Ionic liquids (ILs) are nanostructured green solvents with very useful properties for a large number of applications, including synthesis and catalysis, electrochemistry, or energy storage. These properties are determined by the choice of anion and cation, and can be further fine-tuned for specific applications by means of mixing with molecular cosolvents or other ILs. This has resulted in them being known as "designer solvents." This thesis presents computer simulation studies, supplemented by experimental measurements, of mixtures of ILs with molecular cosolvents (water and alcohols) and other ILs, in order to understand their nanostructured mixing mechanisms in bulk mixtures and nanoconfined at the electrochemical interface.