Atmospheric Chemistry and Physics Discussions www.atmos-chem-phys-discuss.net 1680-7367 1680-7375 8 4 2008 10.5194/acpd-8-13301-2008 http://www.atmos-chem-phys-discuss.net/8/13301/2008/ http://www.atmos-chem-phys-discuss.net/8/13301/2008/acpd-8-13301-2008.html http://www.atmos-chem-phys-discuss.net/8/13301/2008/acpd-8-13301-2008.pdf 13301 13354 2008-07-14 Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional Air Quality Model: <i>α</i>-pinene oxidation system A. G. Xia adam.xia@ec.gc.ca D. V. Michelangeli P. A. Makar Department of Earth and Space Science and Engineering, York University, Toronto, Ontario, Canada Air Quality Research Division, Environment Canada, Toronto, Ontario, Canada Deceased 30 August 2007 now at: Air Quality Research Division, Environment Canada, Toronto, Ontario, Canada A detailed <i>α</i>-pinene oxidation mechanism was reduced systematically through the successive application of five mechanism reduction techniques. The resulting reduced mechanism preserves the ozone- and organic aerosol-forming properties of the original mechanism, while using less species. The methodologies employed included a directed relation graph method with error propagation (DRGEP, which removed a large number of redundant species and reactions), principal component analysis of the rate sensitivity matrix (PCA, used to remove unnecessary reactions), the quasi-steady-state approximation (QSSA, used to remove some QSS species), an iterative screening method (ISSA, which removes redundant species and reactions simultaneously), and a new lumping approach dependant on the hydrocarbon to NO_x ratio (which reduced the number of species in mechanism subsets for specific hydrocarbon to NO_x ranges). <br></br> This multistage methodology results in a reduction ratio of 2.5 for the number of both species and reactions compared with the full mechanism. The simplified mechanism reproduces the important gas and aerosol phase species (the latter are examined in detail by individual condensing species as well as in classes according to four functional groups: PANs, nitrates, organic peroxides, and organic acids). The total SOA mass is also well represented in the condensed mechanism, to within 16% of the detailed mechanism under a wide range of conditions. The methodology described here is general, and may be used in general mechanism reduction problems. Andersson-Skold, Y., and Simpson, D.: Secondary organic aerosol formation in northern Europe: A model study, J. Geophys. Res.-Atmos., 106, 7357–7374, 2001. Androulakis, I. P.: Kinetic mechanism reduction based on an integer programming approach, Aiche J., 46, 361–371, 2000. Aumont, B., Szopa, S., and Madronich, S.: Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: Development of an explicit model based on a self generating approach, Atmos. Chem. 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