Fig. 3: Property calculations. | Nature Communications

Fig. 3: Property calculations.

From: Domain oriented universal machine learning potential enables fast exploration of chemical space of battery electrolytes

Fig. 3: Property calculations.

The radial distribution functions (RDF, g(r)) of (a) Li+ âˆ’ ODMC, (b) \({{{{\rm{Li}}}}}^{+}-{{{{\rm{O}}}}}_{FS{I}^{-}}\), and c. Li+ âˆ’ OBTFE, along with (d) the corresponding coordination numbers (CN) in diluted, concentrated LiFSI/DMC electrolytes and localized highly concentrated electrolytes. e The vibrational density of states (vDOS) of aqueous electrolytes with varying concentrations of LiTFSI, showing the blue shift of the O-H stretching mode from ∼3400cm−1 to ∼3600cm−1 with increasing concentration, indicating the isolation of water molecules by the ionic network formed by Li+ and TFSI−. f The vDOS of DME-based electrolytes with varying concentrations of LiFSI, showing a mode at ∼750cm−1 shifting to higher wavenumbers as the LiFSI concentration increases. The C, H, O, N, S, F and Li atoms are in gray, white, red, blue, yellow, green and pink, respectively.

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