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Ion-pair solvation in aqueous clusters

✍ Scribed by Daniel Laria; Roberto Fernandez-Prini

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
610 KB
Volume
205
Category
Article
ISSN
0009-2614

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✦ Synopsis

Molecular dynamics simulations were performed to investigate the main features describing the solvation of an ion pair by a small number of water molecules as a function of the distance between the ions. We have calculated the potential of mean force between the ions and found that it is strongly reduced by the presence of a few water molecules in the cluster. The free energy barrier that, in the condensed phase, characterizes the equilibrium between contact ion pairs and solvent-separated ion pairs builds up above a certain threshold number of solvent molecules. Structural features of the clusters were also analyzed.

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