Molecular simulations unravel preference of haloalkanes for the air/water interface

0382547 - ÚOCHB 2013 CZ eng C - Conference Paper (international conference)
Habartová, Alena - Minofar, Babak - Obisesan, A. - Roeselová, Martina
Molecular simulations unravel preference of haloalkanes for the air/water interface.
Sborník 13. výroční konference České aerosolové společnosti. Praha: Česká aerosolová společnost, 2012 - (Vodička, P.; Zíková, N.), s. 61-64. ISBN 978-80-86186-40-5.
[Výroční konference České aerosolové společnosti /13./. Třeboň (CZ), 25.10.2012-26.10.2012]
R&D Projects: GA MŠMT ME09064
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z60870520
Keywords : haloalkanes * aqueous solvation * molecular dynamics simulations
Subject RIV: CF - Physical ; Theoretical Chemistry

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.
Permanent Link: http://hdl.handle.net/11104/0212743