Uptake of the HO2 radical by water: Molecular dynamcs calculations and their implications for atmospheric modeling

Akihiro Morita, Yugo Kanaya, Joseph S. Francisco

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)D09201 1-10
JournalJournal of Geophysical Research D: Atmospheres
Volume109
Issue number9
DOIs
Publication statusPublished - 2004 May 16
Externally publishedYes

Keywords

  • HO
  • Mass accomodation
  • Uptake coefficient

ASJC Scopus subject areas

  • Geophysics
  • Forestry
  • Oceanography
  • Aquatic Science
  • Ecology
  • Water Science and Technology
  • Soil Science
  • Geochemistry and Petrology
  • Earth-Surface Processes
  • Atmospheric Science
  • Earth and Planetary Sciences (miscellaneous)
  • Space and Planetary Science
  • Palaeontology

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