Theoretical and Computational Study of Ionic Liquids Confined in Topologically Complex Micro and Nano Structures

Abstract

Ionic Liquids (ILs) are novel solvents with unique and very interesting properties. These properties make them very promising for their use in electrochemical devicers, such as batteries or super-capacitors. However, a proper modelling and understanding of the properties of ILs at the electrodes is required for these applications. In this thesis, an extensive modeling and characterization of the structural and dynamic properties of ILs confined inside different pore geometries is performed. These geometries include twodimensional surfaces, one-dimensional nanotubes and ordered carbon frameworks. In order to do so, theoretical and computational tools were used, including molecular dynamics simulations, quantum density functional theory and Monte Carlo methods.