DOI: 10.1063/1.1863172. On the coupling between molecular diffusion and solvation shell exchange

On the coupling between molecular diffusion and solvation shell exchange

10.1063/1.1863172

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

MÃ¸ller, K. B., Rey, R., Masia, M., & Hynes, J. T. (2005). On the coupling between molecular diffusion and solvation shell exchange. The Journal of Chemical Physics, 122(11).

Authors 4

Klaus B. Møller (first)
Rossend Rey (additional)
Marco Masia (additional)
James T. Hynes (additional)

References 41 Referenced 43

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Dates

Type	When
Created	20 years, 5 months ago (March 17, 2005, 11:25 p.m.)
Deposited	2 years, 1 month ago (Aug. 1, 2023, 4:25 p.m.)
Indexed	1 month ago (July 30, 2025, 6:44 a.m.)
Issued	20 years, 5 months ago (March 15, 2005)
Published	20 years, 5 months ago (March 15, 2005)
Published Online	20 years, 5 months ago (March 21, 2005)
Published Print	20 years, 5 months ago (March 15, 2005)

Funders 0

None

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