Solvation structure and energetics of electrolytes for multivalent energy storage

Phys Chem Chem Phys. 2014 Oct 28;16(40):21941-5. doi: 10.1039/c4cp03015j.

Abstract

By analysing X-ray pair distribution function data using a multivariate statistical approach, we isolate the cation solvation structure for monovalent (Li(+)/Na(+)/K(+)) and multivalent (Mg(2+)/Ca(2+)/Zn(2+)) electrolytes based on TFSI salts in diglyme. Parallel molecular dynamics simulations provide enhanced structural details. The data suggest that contact ion-pairs are a common feature in multivalent electrolytes.