title: Structure and mechanisms underlying ion transport in ternary polymer electrolytes containing ionic liquids.
abstract: We use all atom molecular dynamics simulations to investigate the influence of 1-butyl-3-methylimidazolium hexafluorophosphate (BMIMPF6) ionic liquid on the structure and transport properties of poly(ethylene oxide) (PEO) polymer electrolytes doped with LiPF6salt. We observe enhanced diffusivities of the Li+, PF6-, and BMIM+ions with increasing loading of the ionic liquid. Interplay between the different ion-ion and ion-polymer interactions is seen to lead to a destabilization of the Li-PF6coordination and increase in the strength of association between the Li+cations and the polymer backbone. As a consequence, the polymer segmental relaxation times are shown to be only moderately affected by the addition of ionic liquids. The ionic-liquid induced changes in the mobilities of Li+ions are seen to be correlated to polymer segmental relaxation times. However, the mobilities of BMIM+ions are seen to be more strongly correlated to the BMIM-PF6ion-pair relaxation times.
authors.affiliation: Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Santosh
authors.identifier: 0000000231454377
authors.initials: S
authors.lastname: Mogurampelly
authors.affiliation: Department of Chemical Engineering and Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Venkat
authors.initials: V
authors.lastname: Ganesan