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Mechanism of ion pair dissociation for NaI. (A) Free energy as a function of interionic separation, , and the total Madelung potential, , shown in the contour plot. Members of the TSE are shown as black points on this surface. (B) Free energy as a function of the Madelung potential for the bulk (red) and interface (blue). (C) Side–side correlation function for the classical ions for the bulk (red) and interface (blue), with linear fits shown in black.
