화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.119, No.35, 11708-11720, 2015
Li+-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model
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.