Theoretical and computational study of mixtures of ionic liquids with additives of technological interest in the presence of interfaces

• Autores: Víctor Gómez González
• Directores de la Tesis: Luis Javier Gallego del Hoyo (dir. tes.), Luis Miguel Varela Cabo (dir. tes.)
• Lectura: En la Universidade de Santiago de Compostela ( España ) en 2018
• Idioma: inglés
• Tribunal Calificador de la Tesis: Agílio Pádua (presid.), Josefa Salgado Carballo (secret.), Mireille Turmine (voc.)
• Programa de doctorado: Programa de Doctorado en Ciencia de Materiales por la Universidad de Santiago de Compostela
• Materias:
  • Matemáticas
    • Ciencia de los ordenadores
      • Simulación
  • Física
    • Física de fluidos
      • Líquidos
    • Mecánica
      • Mecánica de sólidos
    • Termodinámica
      • Fenómenos de transporte
• Enlaces
  • Tesis en acceso abierto en: MINERVA
• Resumen

  • 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