Solvation structure and energetics of electrolytes for multivalent energy storage

Saul H. Lapidus; Nav Nidhi Rajput; Xiaohui Qu; Karena W. Chapman; Kristin A. Persson; Peter J. Chupas

doi:10.1039/c4cp03015j

Solvation structure and energetics of electrolytes for multivalent energy storage

Saul H. Lapidus
, Nav Nidhi Rajput
, Xiaohui Qu
, Karena W. Chapman
, Kristin A. Persson
, Peter J. Chupas

United States Department of Energy
Lawrence Berkeley National Laboratory

Research output: Contribution to journal › Article › peer-review

140 Scopus citations

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 (Mg²⁺/Ca²⁺/Zn²⁺) 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.

Original language	English
Pages (from-to)	21941-21945
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	16
Issue number	40
DOIs	https://doi.org/10.1039/c4cp03015j
State	Published - Sep 24 2014

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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 (Mg2+/Ca2+/Zn2+) 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.",

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AU - Lapidus, Saul H.

AU - Rajput, Nav Nidhi

AU - Qu, Xiaohui

AU - Chapman, Karena W.

AU - Persson, Kristin A.

AU - Chupas, Peter J.

PY - 2014/9/24

Y1 - 2014/9/24

N2 - 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 (Mg2+/Ca2+/Zn2+) 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.

AB - 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 (Mg2+/Ca2+/Zn2+) 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.

UR - https://www.scopus.com/pages/publications/84907903958

U2 - 10.1039/c4cp03015j

DO - 10.1039/c4cp03015j

M3 - Article

AN - SCOPUS:84907903958

SN - 1463-9076

VL - 16

SP - 21941

EP - 21945

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 40

ER -

Solvation structure and energetics of electrolytes for multivalent energy storage

Abstract

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