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Depiction of the first three solvation shells of the ion pair, which were selectively constrained to investigate solvent influence on ionic dissociation. The solvation shell radii of the three shells were defined by the respective minima in the ion–oxygen radial distribution function, calculated as 3.34, 5.47, and 7.80 Å for Na+ and 3.74, 6.20, and 8.18 Å for Cl–.
