Theoretical and computational study of mixtures of ionic liquids with additives of technological interest in the presence of interfaces
- Gómez González, Víctor
- Luis Javier Gallego del Hoyo Director
- Luis Miguel Varela Cabo Director
Defence university: Universidade de Santiago de Compostela
Fecha de defensa: 09 November 2018
- Agílio Pádua Chair
- Josefa Salgado Carballo Secretary
- Mireille Turmine Committee member
Type: Thesis
Abstract
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