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Molecular dynamics simulation of Fe2+(aq) and Fe3+(aq)
KTH, Superseded Departments, Biotechnology.
2004 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 108, no 1, 496-502 p.Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics simulations of single-ion Fe2+(aq) and Fe3+(aq) solutions have been performed with two rigid-water models (SPC and SPC/E) and a newly constructed SPC-based flexible-water model (SPC+CCL). The SPC+CCL water model in combination with effective Fe2+ and Fe3+ ion-water potentials manages to reproduce many experimental structural and dynamical properties of the solutions. Special attention is given to the large ion-induced frequency shifts of the OH stretching bands, which are also well reproduced by the SPC+CCL model.

Place, publisher, year, edition, pages
2004. Vol. 108, no 1, 496-502 p.
Keyword [en]
effective pair potentials, aqueous-solution, water-molecules, ferric ions, electron-transfer, force-field, free-energy, metal-ions, hydration, solvent
URN: urn:nbn:se:kth:diva-23073DOI: 10.1021/jp034855kISI: 000187838800066OAI: diva2:341771
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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