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Origin of Ion Selectivity at the Air/Water Interface
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8198-9284
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2015 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 17, no 6, 4311-4318 p.Article in journal (Refereed) Published
Abstract [en]

Among many characteristics of ions, their capability to accumulate at air/water interfaces is a particular issue that has been the subject of much research attention. For example, the accumulation of halide anions (Cl-, Br-, I-) at the water surface is of great importance to heterogeneous reactions that are of environmental concern. However, the actual mechanism that drives anions towards the air/water interface remains unclear. In this work, we have performed atomistic simulations using polarizable models to mimic ionic behavior under atmospheric conditions. We find that larger anions are abundant at the water surface and that the cations are pulled closer to the surface by the counterions. We propose that polarization effects stabilize the anions with large radii when approaching the surface. This energetically more favorable situation is caused by the fact that the more polarized anions at the surface attract water molecules more strongly. Of relevance is also the ordering of the surface water molecules with their hydrogen atoms pointing outwards which induce an external electronic field that leads to a different surface behavior of anions and cations. The water-water interaction is weakened by the distinct water-ion attraction, a point contradicting the proposition that F- is a kosmotrope. The simulation results thus allow us to obtain a more holistic understanding of the interfacial properties of ionic solutions and atmospheric aerosols.

Place, publisher, year, edition, pages
2015. Vol. 17, no 6, 4311-4318 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-145428DOI: 10.1039/C4CP03338HISI: 000349005900040OAI: oai:DiVA.org:kth-145428DiVA: diva2:718328
Note

QC 20150310. Updated from manuscript to article in journal.

Available from: 2014-05-20 Created: 2014-05-20 Last updated: 2017-12-05Bibliographically 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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Supervisors
Note

QC 20140520

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

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Li, XinTu, YaoquanÅgren, Hans

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