Abstract
The Monte Carlo method is used to calculate the radial distribution functions (RDFs) of Na+Cl−, Na+Na+, and Cl−Cl− ion pairs in water clusters that differ both in composition and size. An analysis of the RDFs shows that like-charged ions can approach one another at extremely small distances (direct ion contact) without the participation of a third ion of the opposite sign. The Na+Na+ (interionic distance 3.5 Å) and Cl−Cl− (interionic distance 5.25 Å) ion pairs are most likely to form in very dilute solutions. The composition of ionic associates changes with increasing concentration of ions in the solution (it is indicated by the emergence of the RDF peak at 4.25 Å and its further growth with concentration and by a selective visual analysis of instantaneous cluster configurations) so that groups of three, five, etc. ions of the opposite sign bearing a net charge of 1+ or 1− appear.
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Original Russian Text Copyright © 2011 by A. V. Teplukhin
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Translated from Zhurnal Strukturnoi Khimii, Vol. 52, No. 6, pp. 1181–1188, November–December, 2011.
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Teplukhin, A.V. Spatial correlations of ions in nanoclusters of an aqueous solution of NaCl. J Struct Chem 52, 1144–1152 (2011). https://doi.org/10.1134/S0022476611060205
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DOI: https://doi.org/10.1134/S0022476611060205