Doctoral Thesis

Title: Theoretical and Computational Study of Ionic Liquids Confined in Topologically Complex Micro and Nano Structures
Date: Jan. 28, 2021
Author: Hadrián Montes Campos
Director: Luis Miguel Varela Cabo

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 two-dimensional 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.

Title: Theoretical and computational study of mixtures of ionic liquids with additives of technological interest in the presence of interfaces
Date: Nov. 9, 2018
Author: Víctor Gómez González
Director: Luis Miguel Varela Cabo

Ionic liquids (ILs) are novel green designer solvents whose relevant properties make them suitable for a high number of technological applications. Particularly, they are promising for electrochemical devices, such as batteries, when mixed with an appropiate electroactive salt. In this thesis, an extensive computational study of these mixtures is performed in order to gain deep insight into the solvation mechanisms of multivalent metal cations in ILs, both in bulk conditions and at graphene interfaces. The structural properties and single-particle dynamics of the mixtures, as well as the charge transfer from the salt cation to the electrode, are investigated in detail.

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