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Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters
Stockholm University, Faculty of Science, Department of Meteorology .
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2012 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 116, no 10, 3198-3204 p.Article in journal (Refereed) Published
Abstract [en]

Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy.

Place, publisher, year, edition, pages
2012. Vol. 116, no 10, 3198-3204 p.
National Category
Meteorology and Atmospheric Sciences
Research subject
Atmospheric Sciences and Oceanography
URN: urn:nbn:se:su:diva-76141DOI: 10.1021/jp209178sISI: 000301509500017OAI: diva2:526091


Available from: 2012-05-10 Created: 2012-05-09 Last updated: 2012-12-17Bibliographically approved

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Hede, ThomasLeck, Caroline
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