Chen, Houyang; Ruckenstein, Eli
Hydrated Ions: From Individual Ions to Ion Pairs to Ion Clusters
JOURNAL OF PHYSICAL CHEMISTRY B, 119:12671-12676, OCT 1 2015

The structure of hydrated ions plays a central role in chemical and biological sciences. In the present paper, five ions, namely, Na+, K+, Mg2+, Ca2+ and Cr, are examined using molecular dynamics simulations. In addition to hydrated individual ions and ion pairs identified previously, hydrated ion clusters containing 3, 4, 5, or more ions are identified in the present paper. The dependence of hydration numbers and mole fractions of individual ions, ion pairs, and larger ion clusters on the electrolyte concentration is determined. As the electrolyte concentration increases, the mole fraction of hydrated individual ions decreases, and the mole fraction of hydrated larger ion clusters increases. The results also reveal that the hydrogen bonding numbers of the H2O molecules of the first clusters are insensitive to the electrolyte concentration, but sensitive hydration shells of individual ions, ion pairs, and larger ion to the nature and conformation of ions.

DOI:10.1021/acs.jpcb.5b06837

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