Interatomic Interactions and Ion-Transport in a Polyoligomeric Silsesquioxane-based Multi-Ionic Salt Electrolyte for Lithium-Ion Batteries.

Polyoligomeric silsesquioxane (POSS) tailored with trifluoromethanesulfonylimide-lithium and solvated in tetraglyme (G4) is a potential electrolyte for Li-ion batteries. Using classical MD simulations, at different G4/POSS(-LiNSO2CF3)8 molar ratios, the interactions of Li+ ions with the oxygen atoms of G4 and, oxygen/nitrogen sites of the pendant tails, the behavior of POSS(--NSO2CF3)8 anion, and the mobility of species are investigated. The RDFs showed that there exist competing interactions of the O(G4), O(POSS), and N(POSS) sites with Li+ ions.