0181771 - UFCH-W 20030210 RIV US eng J - Journal Article
Roeselová, Martina - Jungwirth, Pavel - Tobias, D. J. - Gerber, R. B.
Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Salt Aerosol Surfaces: A Molecular Dynamics Study.
Journal of Physical Chemistry. B. Roč. 107, - (2003), s. 12690-12699. ISSN 1089-5647
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : impact * ozone * salt aerosol
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.679, year: 2003

Collisions of the gaseous hydroxyl radical and ozone with surfaces of sodium chloride or iodide solutions as well as with the surface of neat water were investigated by molecular dynamics simulations. The principal aim was to answer atmospherically relevant questions concerning trapping and accommodation of the OH and O3 species at the surface and their uptake into the bulk solution. Although trapping is substantial for both species, OH adsorbs and absorbs significantly better than O3. While most of the trapped ozone molecules desorb from the surface within 50 ps, a significant fraction of hydroxyl radicals remains at the interface for time intervals. The aqueous surface has also an orientational effect on the OH species, favoring geometries with the hydrogen pointing to the aqueous bulk. The effect of the dissolved salt on the trapping efficiency is minor, therefore, most likely, atomic ions solvated in aqueous aerosols do not act as scavengers of reactive gases in the atmosphere.
Permanent Link: http://hdl.handle.net/11104/0078292