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. Author manuscript; available in PMC: 2019 Oct 8.
Published in final edited form as: Chem Rev. 2019 May 29;119(13):7940–7995. doi: 10.1021/acs.chemrev.8b00763

Figure 20.

Figure 20.

Radial distribution (g(r)) of carbonyl oxygens (Oc) in (top) EC and (bottom) PC around Li+ using (left) FFMD and (right) AIMD simulations by Chaudhari et al.351 In the FFMD case, the partial charges on EC and PC molecules were reduced from 100 to 90% and subsequently to 80%. Corresponding running coordination numbers (⟨n(r)⟩) are also plotted to show how the number of solvent molecules changes with a change in partial charges. Reproduced with permission from ref 351. Copyright 2016 American Chemical Society.