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On the coupling between molecular diffusion and solvation shell exchange

Møller, Klaus Braagaard and Rey, Rossend and Masia, Marco and Hynes, James T. (2005) On the coupling between molecular diffusion and solvation shell exchange. The Journal of Chemical Physics, Vol. 122 (11), p. 1-12. eISSN 1089-7690. Article.

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DOI: 10.1063/1.1863172

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.

Item Type:Article
ID Code:349
Status:Published
Refereed:Yes
Uncontrolled Keywords:Thermal diffusion, solvation, chemical exchanges, solvent effects, molecular dynamics method, lithium, sodium, positive ions, argon, water
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Institute of Physics
eISSN:1089-7690
Deposited On:18 Aug 2009 10:02

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