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Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8198-9284
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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
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-93933DOI: 10.1021/jp209178sISI: 000301509500017Scopus ID: 2-s2.0-84863342270OAI: oai:DiVA.org:kth-93933DiVA: diva2:524840
Funder
Swedish Research Council, 2009-3614Swedish e‐Science Research Center
Note

QC 20120504

Available from: 2012-05-04 Created: 2012-05-03 Last updated: 2017-12-07Bibliographically approved
In thesis
1. Stability and Growth of Composite Atmospheric Nanoclusters Studied by Molecular Dynamics Simulations
Open this publication in new window or tab >>Stability and Growth of Composite Atmospheric Nanoclusters Studied by Molecular Dynamics Simulations
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2014. viii, 70 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2014:09
National Category
Natural Sciences
Identifiers
urn:nbn:se:kth:diva-145248 (URN)978-91-7595-173-7 (ISBN)
Public defence
2014-06-05, FB54, AlbaNova University Center, Roslagsbacken 21, Stockholm, 10:00 (English)
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Note

QC 20140520

Available from: 2014-05-20 Created: 2014-05-14 Last updated: 2014-05-20Bibliographically approved

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Tu, YaoquanÅgren, Hans

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