Fig. 3: Investigation of solvation structures via molecular dynamic simulations. | Nature Communications

Fig. 3: Investigation of solvation structures via molecular dynamic simulations.

From: A monofluoride ether-based electrolyte solution for fast-charging and low-temperature non-aqueous lithium metal batteries

Fig. 3: Investigation of solvation structures via molecular dynamic simulations.The alternative text for this image may have been generated using AI.

a–d Molecular dynamic (MD) simulation trajectories of DEE (a, b) and BFE (c, d) electrolytes at −30 and 30 °C, respectively. Li+ ions, coordinated solvents, and FSI- anions (within 2.5 Å) are depicted in a ball-and-stick model while the free solvents and FSI- anions are colored semitransparency. Colors for different elements: H-white, Li-lime, C-cyan, N-blue, O-red, F-pink, S-yellow. e Radical distribution functions comparison of Li-O (BFE), Li-F (BFE), and Li-O (FSI) pairs for DEE and BEE electrolytes at −30 and 30 °C. f MSD of Li+ ions in BFE and DEE at −30 and 30 °C.

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