Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 3, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4813413
Keywords
-
Funding
- EC [NMP-229036]
- Belgian Federal Science Policy Office [PAI 7/05]
- Region Wallonne (OPTI2MAT Excellence program)
- FNRS-FRFC
Ask authors/readers for more resources
The structure and dynamics of N-butyl-N-methyl pyrrolidinium(+) bis([tri]fluoro[methane]sulfonyl)imide(-) (PYR14+-[T]FSI-) ionic liquids doped with Li(T)FSI are investigated by combining experimental measurements to molecular dynamics simulations. The polarizable force field calculations indicate that the lithium cations are coordinated by (T) FSI anion oxygens forming lithium adducts stabilized over a large temperature range by strong Li-O bonds. Lithium aggregation is found to be negligible at the doping level considered here (10% mole fraction), and Li+ diffusion occurs primarily by exchanging the (T)FSI anions in their first coordination shell. The resulting calculated transport properties are in good agreement with the corresponding nuclear magnetic resonance data. (C) 2013 AIP Publishing LLC.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available