Hydration shell exchange kinetics: An MD study for Na+(aq)

Journal of Physical Chemistry

Volumn 100, Issue 14, 1996, Pages 5611-5615

  Rey, Rossend ^a   Hynes, James T ^b  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ION EXCHANGE; IONS; KINETIC THEORY; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; SIMULATION;

ANHARMONICITY; EXCHANGE KINETICS; HYDRATION SHELLS; TRANSMISSION COEFFICIENTS;

SODIUM;

EID: 0030568460     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953429z     Document Type: Article

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29. 20 checked for velocity autocorrelation functions - which can be determined with much better accuracy - using the same water model). Additional test runs (of 300 ps) with different coupling constants (larger or bigger by 1 order of magnitude) indicate that the small differences between memory frictions do not show any systematic trend in this range and therefore should be attributed to statistical fluctuations.
30. 27
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36. Considerations similar to those in footnote 25 apply here. While it is feasible in this case to remove thermal coupling, we have maintained it in the results we report for consistency with the method employed in the calculation of the friction memory functions. In any case, the computation of κ (t) without thermal coupling yields κ = 0.19 ± 0.04 (for 1400 trajectories), so that both procedures agree within statistical indeterminacy, thus supporting the idea that thermal coupling barely affects the results.
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