Simulating Atmospheric Gas Phase Chemistry: Uncertainties And Mechanism Reduction Problems
Chemical mechanisms are required in the modeling of atmospheric processes such as regional ozone formation and climate change. The master chemical mechanism (MCM) is an almost explicit mechanism describing the atmospheric oxidation of 135 primary emitted volatile organic compounds (VOCs). The basis of the protocols used for constructing the MCM is described, together with the website used for dissemination. The components of the MCM require evaluation against simulation chamber data. An approach to the conduct of such evaluations is discussed, which includes assessment of the uncertainties in models constructed using the MCM. The MCM is too large for use in atmospheric models based on an Eulerian approach. Methods for reducing and lumping the MCM are outlined.
KeywordsTropospheric oxidation ozone formation chemical mechanisms uncertainty analysis mechanism reduction and lumping
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- Bloss, C., Wagner, V., Bonzanini, A., Jenkin, M.E., Wirtz, K., Martin-Reviejo, M., and Pilling, M.J., 2005a, Evaluation of detailed aromatic mechanisms (MCMv3 and MCMv3.1) against environmental chamber data, Atmos. Chem. Phys., 5: 623–639.Google Scholar
- Heard, D.E., Wirtz, K.,Martin-Reviejo, M., Rea, G., Wenger, J.C., and Pilling, M.J., 2005b, Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons, Atmos. Chem. Phys., 5: 641–664.Google Scholar
- Helton, J.C. and Davis, F.J., 2002, Latin hypercube sampling and the propagation of uncertainty in analyses of complex systems, SAND2001-0417, Sandia National Laboratories, Albuquerque, New Mexico.Google Scholar
- Jenkin, M.E., Saunders, S.M., Wagner, V., and Pilling, M.J., 2003, Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part B): Tropospheric degradation of aromatic volatile organic compounds, Atmos. Chem. Phys., 3: 181–193.Google Scholar
- Saltelli, A., Scott, E.M., and Chen, K., 2000, Sensitivity Analysis, Wiley, Chichester.Google Scholar
- Saunders, S.M., Jenkin, M.E., Derwent, R.G., and Pilling, M.J., 2003, 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.Google Scholar
- Sommariva, R., Haggerstone, A.L., Carpenter, L.J., Carslaw, N., Creasey, D.J., Heard, D.E., Lee, J.D., Lewis, A.C., Pilling, M.J., and Zador, J., 2004, OH and HO2 chemistry in clean marine air during SOAPEX-2, Atmos. Chem. Phys., 4: 839–856.Google Scholar
- Sommariva, R., Bloss, W.J., Brough, N., Carslaw, N., Flynn, M., Haggerstone, A.-L., Hopkins, J.R.,Lee, J.D., Lewis, A.C., McFiggans, G., Monks, P.S., Penkett, S.A., Pilling, M.J., Plane, J.M.C.,Read, K.A., Saiz-Lopez, A., Rickard, A.R., and Williams, P.I., 2006, OH and HO2 chemistry during NAMBLEX: Roles of oxygenates, halogen oxides and heterogeneous uptake, Atmos. Chem. Phys., 6: 1135–1153.Google Scholar
- Whitehouse, L., Tomlin, A.S., and Pilling, M.J., 2004b, Systematic Reduction of complex tropospheric chemical mechanism, Part II: Lumping using a time-scale based approach, Atmos. Chem. Phys., 4: 2057–2081.Google Scholar