title: Solvation structure and energetics of electrolytes for multivalent energy storage.
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.
authors.affiliation: X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, USA. chupas@aps.anl.gov chapmank@aps.anl.gov.
authors.forename: Saul H
authors.initials: SH
authors.lastname: Lapidus
authors.forename: Nav Nidhi
authors.initials: NN
authors.lastname: Rajput
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Qu
authors.forename: Karena W
authors.initials: KW
authors.lastname: Chapman
authors.forename: Kristin A
authors.initials: KA
authors.lastname: Persson
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Chupas