ACP Atmospheric Chemistry and Physics ACP 1680-7324 Copernicus GmbH Göttingen, Germany 10.5194/acp-9-4341-2009 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 Xia A. G. 1 3 Michelangeli D. V. 1 Makar P. A. 2 Department of Earth and Space Science and Engineering, York University, Toronto, Ontario, Canada Air Quality Research Division, Environment Canada, Toronto, Ontario, Canada now at: Air Quality Research Division, Environment Canada, Toronto, Ontario, Canada 07 07 2009 9 13 4341 4362 This is an open-access article ditributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. This article is available from http://www.atmos-chem-phys.net/9/4341/2009/acp-9-4341-2009.html The full text article is available as a PDF file from http://www.atmos-chem-phys.net/9/4341/2009/acp-9-4341-2009.pdf

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 dependent on the hydrocarbon to NO<sub>x</sub> ratio (which reduced the number of species in mechanism subsets for specific hydrocarbon to NO<sub>x</sub> 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.

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