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Figure 3. Solvation structure investigations of electrolytes. Snapshots and most likely solvation structures of (a) TMF, (b) TEF, (c) TPF electrolytes after MD simulations. Radial distribution function curves of the (d) “N(TMA+/TEA+/TPA+)-O(PC)”, (g) “N(FSI-)-C(PC)” pairs in different electrolytes. Mean square displacement plots of the (e) “N(TMA+/TEA+/TPA+)-O(PC)”, (h) “N(FSI-)-C(PC)” pairs in different electrolytes. (f) Binding energies of the “TMA+-PC”, “TEA+-PC” and “TPA+-PC”, complexes from DFT calculations. (i) Frontier molecular orbital energy levels (HOMO and LUMO) of the “TMA+-PC”, “TEA+-PC” and “TPA+-PC” pairs.