Li(+)-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model

J Phys Chem B. 2015 Sep 3;119(35):11708-20. doi: 10.1021/acs.jpcb.5b05705. Epub 2015 Aug 13.

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.