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Journal Article
Research Support, Non-U.S. Gov't
Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries.
Journal of Physical Chemistry. B 2018 March 9
Superconcentrated electrolyte solutions are receiving increasing attention as a novel class of liquid electrolyte for secondary batteries because of their unusual and favorable characteristics, which arise from a unique solution structure with a very small number of free solvent molecules. The present theoretical study investigates the concentration dependence of the structural and dynamical properties of these electrolyte solutions for Na-ion batteries using large-scale quantum molecular dynamics simulations. Microscopic analysis of the dynamical properties of Na+ ions reveals that ligand (solvent/anion) exchange reactions, an alternative diffusion pathway for Na+ ions, are responsible for carrier ion diffusion in the superconcentrated conditions.
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