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JOURNAL OF GEOPHYSICAL RESEARCH,
VOL. 109,
D09201,
10 PP., 2004
doi:10.1029/2003JD004240
Uptake of the HO2 radical by water: Molecular dynamics calculations and their implications for atmospheric modeling
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto, Japan
Frontier Research System for Global Change, Yokohama, Japan
Department of Chemistry, Purdue University, West Lafayette, Indiana, USA
The mass accommodation coefficient α of the HO2 radical in aqueous aerosols remains largely uncertain in atmospheric modeling. Therefore, in the present paper, a molecular dynamics computer simulation was performed to evaluate the HO2 α in liquid water. The calculations yielded an α near unity, which defines a possible upper bound of the uptake coefficient γ. Implications for a large γ in the tropospheric atmosphere are discussed using model calculations for two typical cases: remote marine air and polluted urban air. It is suggested that the concentrations of HO2 and other related species are quite sensitive to γ in the range of 0.2–1, particularly in the case of polluted urban air. In particular, the maximum diurnal HO2 concentration is reduced by 73% in marine air and by 31% in urban air, when γ = 1 is incorporated.
Received 12 October 2003; accepted 11 February 2004; published 12 May 2004.
Citation: (2004), Uptake of the HO2 radical by water: Molecular dynamics calculations and their implications for atmospheric modeling, J. Geophys. Res., 109, D09201, doi:10.1029/2003JD004240.
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