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Computational Screening of the Physical Properties of Water-in-Salt Electrolytes
preprintrevised on 05.10.2020, 16:11 and posted on 06.10.2020, 07:11 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.
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Accounting for Metallicity, Polarization of the Electrolyte, and Redox reactions in computational Electrochemistry
European Research CouncilFind out more...
Energy oriented Centre of Excellence for computer applications - EoCoE
Ministry of Science and Higher EducationFind out more...