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Abstract

Phase transition of water and its mixtures are of fundamental importance in physical chemistry, pharmaceutical industry, materials sciences, and atmospheric sciences. However, current understanding remains elusive to explain relevant observations especially at the nanoscale. Here, by using molecular dynamics simulations, we investigate the dissolution of sodium chloride (NaCl) nanocrystals with volume equivalent diameters from 0.51 to 1.75 nm. Our results show that the dissolution of NaCl in aqueous nanodroplets show a strong size dependence, and its solubility can be predicted by the Ostwald-Freundlich equation and Gibbs-Duhem equation after considering a size-dependent solid-liquid surface tension. We find that the structure of dissolved ions in the aqueous nanodroplet resembles the structure of molten NaCl nanoparticle. With decreasing nanodroplet size, this similarity grows and the average potential energy of NaCl in solution, molten phase and crystal phase converges.