Journal article
Keggin polyoxoanions in aqueous solution: Ion pairing and its effect on dynamic properties by molecular dynamics simulations
The journal of physical chemistry. B, Vol.112(29), pp.8591-8599
07/24/2008
DOI: 10.1021/jp077098p
PMID: 18590304
Abstract
The dynamics of Keggin polyoxoanions in aqueous solution in the presence of monovalent cations is analyzed through molecular dynamics simulations. Together with structural information yielding the radial distribution functions of Li+, Na+, and K+ with three polyoxometalates (POMs) bearing 3-, 4-, and 5- charges, the diffusion coefficient of these POMs is calculated. We found that the effect of the microscopic molecular details of the solvent is a key aspect to interpreting the structural and dynamic data because a competition between electrostatic interactions between the ions and the stability of the solvation shell is established. Furthermore, we show that solvent-shared structures weakly bound to the POM anion play a crucial role in the determination of the dynamic properties of the anion. The nature of these ion pairs, structurally characterized for the first time, is consistent with experimental data available.
Details
- Title: Subtitle
- Keggin polyoxoanions in aqueous solution: Ion pairing and its effect on dynamic properties by molecular dynamics simulations
- Creators
- Frederic Leroy - Universidad Rovira i VirgiliPere Miro - Universidad Rovira i VirgiliJosep Maria Poblet - Universidad Rovira i VirgiliCarles Bo - Universidad Rovira i VirgiliJosep Bonet Avalos - Universidad Rovira i Virgili
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. B, Vol.112(29), pp.8591-8599
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/jp077098p
- PMID
- 18590304
- ISSN
- 1520-6106
- eISSN
- 1520-5207
- Number of pages
- 9
- Language
- English
- Date published
- 07/24/2008
- Academic Unit
- Chemistry
- Record Identifier
- 9984618639802771
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