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Rate and mechanisms for water exchange around Li+(aq) from MD simulations
KTH, Superseded Departments, Biotechnology.
2003 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 107, no 18, 4470-4477 p.Article in journal (Refereed) Published
Abstract [en]

The solvent exchange rate of aqueous Li+ has been determined by employing the reactive flux method in combination with very long molecular dynamics simulations based on effective three-body ion-water potentials. The mechanisms for the resulting exchange events have been studied in considerable detail and analyzed in terms of the five commonly discussed exchange classes: associative (A), dissociative (D), and interchange (1, 1a, 1d). Furthermore, the stereochemistry (cis, trans) of each exchange has been monitored and correlated with the exchange classes. Most of the exchanges are associative or associative interchanges and of a trans type, although the trans exchanges are less probable on a purely statistical basis.

Place, publisher, year, edition, pages
2003. Vol. 107, no 18, 4470-4477 p.
Keyword [en]
molecular-dynamics simulation, effective pair potentials, x-ray-diffraction, set ab-initio, aqueous-solutions, hydration shell, alkali-metal, neutron-scattering, rate constants, ion mobility
URN: urn:nbn:se:kth:diva-22485ISI: 000182733000034OAI: diva2:341183
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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