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.

On the coupling between molecular diffusion and solvation shell exchange / Møller, Klaus Braagaard; Masia, Marco; Hynes, James T.; Rey, Rossend. - 122:11(2005), pp. 1-12. [10.1063/1.1863172]

On the coupling between molecular diffusion and solvation shell exchange

Masia, Marco;
2005-01-01

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.
2005
On the coupling between molecular diffusion and solvation shell exchange / Møller, Klaus Braagaard; Masia, Marco; Hynes, James T.; Rey, Rossend. - 122:11(2005), pp. 1-12. [10.1063/1.1863172]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11388/262046
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