Geoscientific Model Development Discussions www.geosci-model-dev-discuss.net 1991-9611 1991-962X 2 2 2009 10.5194/gmdd-2-1001-2009 http://www.geosci-model-dev-discuss.net/2/1001/2009/ http://www.geosci-model-dev-discuss.net/2/1001/2009/gmdd-2-1001-2009.html http://www.geosci-model-dev-discuss.net/2/1001/2009/gmdd-2-1001-2009.pdf 1001 1021 2009-07-17 Automated sequence analysis of atmospheric oxidation pathways: SEQUENCE version 1.0 T. M. Butler tim.butler@mpic.de Max Planck Institute for Chemistry, Mainz, Germany An algorithm for the sequential analysis of the atmospheric oxidation of chemical species using output from a photochemical model is presented. Starting at a ''root species'', the algorithm traverses all possible reaction sequences which consume this species, and lead, via intermediate products, to final products. The algorithm keeps track of the effects of all of these reactions on their respective reactants and products. Upon completion, the algorithm has built a detailed picture of the effects of the oxidation of the root species on its chemical surroundings. The output of the algorithm can be used to determine product yields, radical recycling fractions, and ozone production potentials of arbitrary chemical species. Butler,~T M., Taraborrelli,~D., Brühl,~C., Fischer,~H., Harder,~H., Martinez,~M., Williams,~J., Lawrence,~M G., and Lelieveld,~J.: Improved simulation of isoprene oxidation chemistry with the ECHAM5/MESSy chemistry-climate model: lessons from the GABRIEL airborne field campaign, Atmos. Chem. Phys., 8, 4529–4546, 2008. Carter,~W.: Development of ozone reactivity scales for volatile organic compounds, J Air Waste Manage. Assoc, 44, 881–899, 1994. Crutzen,~P.: A~discussion of the chemistry of some minor constituents in the stratosphere and troposphere, Pure Appl. Geophys., 106, 1385–1399, 1973. Damian,~V., Sandu,~A., Damian,~M., Potra,~F., and Carmichael,~G.: The kinetic preprocessor KPP – a~software environment for solving chemical kinetics, Comput. Chem. Eng., 26, 1567–1579, 2002. Derwent,~R., Jenkin,~M., Saunders,~S., and Pilling,~M.: Photochemical ozone creation potentials for organic compounds in northwest Europe calculated with a~master chemical mechanism, Atmos. Environ., 32, 2429–2441, 1998. Johnston,~H. and Kinnison,~D.: Methane photooxidation in the atmosphere: Contrast between two methods of analysis, J Geophys. Res., 103, 21967–21984, 1998. Lehmann,~R.: An algorithm for the determination of all significant pathways in chemical reaction systems, J Atmos. Chem., 47, 45–78, 2004. Lelieveld,~J., Butler,~T M., Crowley,~J N., Dillon,~T J., Fischer,~H., Ganzeveld,~L., Harder,~H., Lawrence,~M G., Martinez,~M., Taraborrelli,~D., and Williams,~J.: Atmospheric oxidation capacity sustained by a~tropical forest, Nature, 452, 737–740, doi:10.1038/nature06870, 2008. Sander,~R., Kerkweg,~A., Jöckel,~P., and Lelieveld,~J.: Technical note: The new comprehensive atmospheric chemistry module MECCA, Atmos. Chem. Phys., 5, 445–450, 2005. Saunders,~S M., Jenkin,~M E., Derwent,~R G., and Pilling,~M J.: Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part A): tropospheric degradation of non-aromatic volatile organic compounds, Atmos. Chem. Phys., 3, 161–180, 2003. Taraborrelli,~D., Lawrence,~M G., Butler,~T M., Sander,~R., and Lelieveld,~J.: Mainz Isoprene Mechanism 2 (MIM2): an isoprene oxidation mechanism for regional and global atmospheric modelling, Atmos. Chem. Phys., 9, 2751–2777, 2009.