The mean activity coefficient of (a) NaCl and (b) as a function of as obtained from simulations and MSA compared with experiments (Ref. 30).
The mean activity coefficient (computed from A-GCMC) of different electrolytes at concentration . Left panel: the monovalent cation is changed with kept fixed (alkali metal chlorides); middle panel: the monovalent anion is changed with kept fixed (sodium halides); right panel: the divalent cation is changed with kept fixed (alkaline earth metal chlorides). The results are plotted as functions of the Pauling radii of the ion which is changed in the given sequence.
Coefficients of series expansion of [Eq. (5)] for salts used in the calculations. For LiCl, the expression was used (Ref. 18). For 2:1 electrolytes (, , , and ), the values and were used (Ref. 39).
Experimental parameters of the ions used in the calculations. denotes Pauling radius. The Born radius was obtained by fitting Eq. (7) to the experimental hydration free energy . We used the data for found in the book of Fawcett (Ref. 4). Values from other sources provided similar results.
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