On the coupling between molecular diffusion and solvation shell exchange

Klaus Braagaard Møller, Rossend Rey, Marco Masia, James T. Hynes

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Abstract

The connection between diffusion and solvent exchanges between first and second solvation shells is studied by means of molecular dynamics simulations and analytic calculations, with detailed illustrations for water exchange for the Li+ and Na+ ions, and for liquid argon. First, two methods are proposed which allow, by means of simulation;to extract the quantitative speed-up in diffusion induced by the exchange events. Second,. it is shown by simple kinematic considerations that the instantaneous velocity of the solute conditions to a considerable extent the character of the exchanges. Analytic formulas are derived which quantitatively estimate this effect, and which are of general applicability to molecular diffusion in any thermal fluid. Despite the simplicity of the kinematic considerations, they are shown to well describe many aspects of solvent exchange/diffusion coupling features for nontrivial systems. (c) 2005 American Institute of Physics.
Original languageEnglish
JournalJournal of Chemical Physics
Volume122
Issue number11
Pages (from-to)114508
ISSN0021-9606
DOIs
Publication statusPublished - 2005

Bibliographical note

Copyright (2005) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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