Multiscale simulation of ionic liquid mixtures with inorganic salts and cosolvents of electrochemical and photonic interest in liquid and gel phases (hybrid ionogel)

Resumo

This thesis contains a comprehensive study of the properties of mixtures of ionic liquids with cosolvents of interest, with the focus on hybrid ionogels. The main objective of this work is to unveil the different relevant interactions that take place in these systems and their effects. For this purpose, computational simulations using molecular dynamics and density functional theory calculations are performed. Reported results analyze how the structure and dynamics of the systems are affected by the presence of interfaces or different computational models. Moreover, the electronic interactions at the electrode-electrolyte interface are considered.