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Computational Screening of the Physical Properties of Water-in-Salt Electrolytes

preprint
revised on 05.10.2020 and posted on 06.10.2020 by Trinidad Mendez-Morales, Zhujie Li, Mathieu Salanne
Water-in-salts form a new family of electrolytes with properties distinct from the ones of conventional aqueous systems and ionic liquids. They are currently investigated for Li-ion batteries and supercapacitors applications, but to date most of the focus was put on the system based on the LiTFSI salt. Here we study the structure and the dynamics of a series of water-in-salts with different anions. They have a similar parent structure but they vary systematically through their symmetric/asymmetric feature and the length of the fluorocarbonated chains. The simulations allow to determine their tendency to nanosegregate, as well as their transport properties (viscosity, ionic conductivity, diffusion coefficients) and the amount of free water, providing useful data for potential applications in energy storage devices.

Funding

ANR-10-LABX-0076

Accounting for Metallicity, Polarization of the Electrolyte, and Redox reactions in computational Electrochemistry

European Research Council

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Energy oriented Centre of Excellence for computer applications - EoCoE

Ministry of Science and Higher Education

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GENCI allocation A0080910463

ANR-19-CE05-0014

History

Email Address of Submitting Author

mathieu.salanne@sorbonne-universite.fr

Institution

Sorbonne Université

Country

France

ORCID For Submitting Author

0000-0002-1753-491X

Declaration of Conflict of Interest

No conflict of interest

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