title: Li(+)-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model.
abstract: Molecular dynamics simulations have been applied to study properties of ternary oligoglyme/ionic liquid/lithium salt electrolytes. Different types of lithium coordination and phase behavior have been observed depending on the liquid/salt anion: from full phase separation and Li(+) coordination exclusively to anions in systems with BF4(-) to rather homogeneous systems and prevailing Li(+)-hexaglyme coordination for FSI(-) or B(CN)4(-) anion. Observed structural properties have been successfully correlated to the binding energies of Li(+)-glyme complexes in solution calculated within an explicit solvent model. Conversely, an implicit solvent approach has failed to predict differences between electrolytes based on different ionic liquids.
authors.affiliation: Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Kraków, Poland.
authors.forename: Andrzej
authors.initials: A
authors.lastname: Eilmes
authors.affiliation: Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Kraków, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Kubisiak