Authors
Liem X Dang, Julia E Rice, James Caldwell, Peter A Kollman
Publication date
1991/3
Journal
Journal of the American Chemical Society
Volume
113
Issue
7
Pages
2481-2486
Publisher
American Chemical Society
Description
We present the results of molecular dynamics simulations on gas-phase ion water clusters and ion solvation in liquid water using nonadditive many-body potential models. To our knowledge, this is the first simulation model that has led to very good agreement with experiment for the energies of water, ion clusters, and ionic solutions as well the coordination numbers for the aqueous solutions of Na+ and Cl'. We have studied the Na+ ion gas-phase complexes with one to six water molecules. In addition to obtaining good agreement with the experimental enthalpies, the calculated Na+-oxygen radial distribution function (RDF) for the Na+(H20) 6 cluster displays two distinguishable zones; integrating over the first zone yields four water molecules, and the remaining two water molecules belong the second zone. In contrast to the structure of the Na+ complex with four water molecules, the four water molecules around …
Total citations
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Scholar articles
LX Dang, JE Rice, J Caldwell, PA Kollman - Journal of the American Chemical Society, 1991