MD simulations revealed the heterogeneous structure of ion and water domains/aggregates and fairly high correlated transference number in the water-in-salt electrolytes.
Significance and Impact
Li ion in the water-in-salt electrolyte can diffuse through water domains, along with the anions within the aggregates, and exchange with Li ion from water domain. The high correlated transference number originates from a weak negative correlation between the motion of cations and anions.
- MD simulation and SAXS technique were used to elucidate the nanostructure of water-in-salt electrolyte, which comprises ion and water domains.
- Ionic regions are composed of more TFSI ions than Li ions based on the single-linkage algorithm.
- Time correlation function proves the existence of two diffusion mechanism of Li ions in the ionic regions.
- The uncorrelated transference number is consistent with the prior NMR experiment and the high correlated transference number attributes to the unique nanostructure.
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