Theoretical and computational study of mixtures of ionic liquids with additives of technological interest in the presence of interfaces
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 ex...
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| Tipo de recurso: | tesis doctoral |
| Fecha de publicación: | 2018 |
| País: | España |
| Institución: | Universidad de Santiago de Compostela (USC) |
| Repositorio: | Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela |
| Idioma: | inglés |
| OAI Identifier: | oai:minerva.usc.gal:10347/17907 |
| Acceso en línea: | http://hdl.handle.net/10347/17907 |
| Access Level: | acceso abierto |
| Palabra clave: | Materias::Investigación::22 Física::2204 Física de fluidos::220408 Líquidos Materias::Investigación::22 Física::2205 Mecánica::220509 Mecánica de sólidos Materias::Investigación::12 Matemáticas::1203 Ciencia de los ordenadores::120326 Simulación Materias::Investigación::22 Física::2213 Termodinámica::221311 Fenómenos de transporte |
| Sumario: | 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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