Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/42281
Título: Molecular dynamics and experimental characterization of [BMIM][BF4] and [BMIM][PF6] with ether cosolvent binary mixtures
Autores/as: Trenzado Diepa, José Luis 
Alcalde, R.
Atilhan, M.
Aparicio Sánchez, José Luis 
Clasificación UNESCO: 22 Física
Palabras clave: Alkylimidazolium ionic liquids
Mixtures
Ether
Molecular simulation
Thermophysics
Fecha de publicación: 2018
Editor/a: 0167-7322
Publicación seriada: Journal of Molecular Liquids 
Resumen: The properties of binary liquid mixtures of 1-butyl-3-methylimidazolium [BF4]/[PF6] with diethylene glycol methyl ether or diethylene glycol dimethyl ether were studied in the full composition range as a function of temperature. Excess and mixing properties were obtained from experimental density and viscosity data and analysed in terms of intermolecular forces and non-ideal mixing behaviour. The microscopic features were analysed with molecular dynamics simulations, which allowed characterizing intermolecular forces, hydrogen bonding, and liquid structuring as a function of the involved molecules and ions together with the effect of mixtures mole fraction. The joint experimental and computational study enables both microscopic and macroscopic characterization of the studied mixed fluids, thus this work contributes to the knowledge of the effect of molecular solvents for tuning ionic liquid properties in terms of the involved intermolecular forces and microscopic features.
URI: http://hdl.handle.net/10553/42281
ISSN: 0167-7322
DOI: 10.1016/j.molliq.2018.08.031
Fuente: Journal of Molecular Liquids [ISSN 0167-7322], n. 271, p. 65-73
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