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Mesoscopic structural organization in fluorinated pyrrolidinium-based room temperature ionic liquids

TitleMesoscopic structural organization in fluorinated pyrrolidinium-based room temperature ionic liquids
Publication TypeArticolo su Rivista peer-reviewed
Year of Publication2019
AuthorsCelso, F.L., Appetecchi Giovanni Battista, Simonetti E., Keiderling U., Gontrani L., Triolo A., and Russina O.
JournalJournal of Molecular Liquids
KeywordsAtomistic levels, Computational chemistry, Electrolytes, Ion-transport properties, Ionic liquids, Lithium batteries, Lithium battery applications, MD simulation, molecular dynamics, Morphology, neutron scattering, Pyrrolidinium, Room temperature ionic liquids, Spatial organization, Structural organization, Superconducting materials, X rays

In this contribution the microscopic and mesoscopic structural organization in a series of fluorinated room temperature ionic liquids, based on N-methyl-N-alkylpyrrolidinium cations and on bis(perfluoroalkylsulfonyl)imide anions, is investigated, using a synergy of experimental (X-ray and neutron scattering) and computational (Molecular Dynamics) techniques. The proposed ionic liquids are of high interest as electrolyte media for lithium battery applications. Together with information on their good ion transport properties in conjunction with low viscosity, we also describe the existence of nm-scale spatial organization induced by the segregation of fluorous moieties into domains. This study shows the strong complementarity between X-ray/neutron scattering in detecting the complex segregated morphology in these systems at mesoscopic spatial scales and MD simulations in successfully delivering a robust description of the segregated morphology at atomistic level. © 2019 Elsevier B.V.


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Citation KeyCelso2019