Original title: Molecular simulations unravel preference of haloalkanes for the air/water interface
Authors: Habartová, Alena ; Minofar, Babak ; Obisesan, A. ; Roeselová, Martina
Document type: Papers
Conference/Event: Výroční konference České aerosolové společnosti /13./, Třeboň (CZ), 2012-10-25 / 2012-10-26
Year: 2012
Language: eng
Abstract: Halogenated organics are emitted into the atmosphere from a variety of sources of both natural and anthropogenic origin (Finlayson-Pitts et al., 2000). Their uptake at the surface of aerosols can affect their reactivity, for example in processes which take part in ozone destruction due to production of reactive chlorine, bromine and iodine radicals. This study presents results of molecular dynamic (MD) simulations carried out to investigate the interaction of short-chain haloalkanes with aqueous surfaces. We report on a free energy minimum that the haloalkanes exhibit at the air/water interface.
Keywords: aqueous solvation; haloalkanes; molecular dynamics simulations
Project no.: CEZ:AV0Z40550506 (CEP), CEZ:AV0Z60870520 (CEP), ME09064 (CEP)
Funding provider: GA MŠk
Host item entry: Sborník 13. výroční konference České aerosolové společnosti, ISBN 978-80-86186-40-5

Institution: Institute of Organic Chemistry and Biochemistry AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0212743

Permalink: http://www.nusl.cz/ntk/nusl-126872


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Research > Institutes ASCR > Institute of Organic Chemistry and Biochemistry
Conference materials > Papers