Theoretical and computational study of mixtures of ionic liquids with additives of technological interest in the presence of interfaces
| Autor: | Gómez González, Víctor |
|---|---|
| Přispěvatelé: | Gallego del Hoyo, Luis Javier, Varela Cabo, Luis Miguel, Universidade de Santiago de Compostela. Centro Internacional de Estudos de Doutoramento e Avanzados (CIEDUS), Universidade de Santiago de Compostela. Escola de Doutoramento Internacional en Ciencias e Tecnoloxía, Universidade de Santiago de Compostela. Programa de Doutoramento en Ciencia de Materiais |
| Rok vydání: | 2018 |
| Předmět: |
ionic liquids
Investigación::22 Física::2213 Termodinámica::221311 Fenómenos de transporte [Materias] Investigación::12 Matemáticas::1203 Ciencia de los ordenadores::120326 Simulación [Materias] electrolyte Investigación::22 Física::2204 Física de fluidos::220408 Líquidos [Materias] molecular dynamics density functional theory Investigación::22 Física::2205 Mecánica::220509 Mecánica de sólidos [Materias] |
| Zdroj: | Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela instname |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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