Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 40, Pages 21941-21945Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp03015j
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Funding
- Joint Center for Energy Storage Research
- U.S. Department of Energy [DE-AC02-06CH11357]
- Assistant Secretary for Energy Efficiency and Renewable Energy [DEAC02-05CH11231]
- Energy Innovation Hub - U.S. Department of Energy, Office of Science, Basic Energy Sciences
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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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