Systematic reduction of complex tropospheric chemical mechanisms using sensitivity and time-scale analyses

L. E. Whitehouse, A. S. Tomlin, M. J. Pilling
2004 Atmospheric Chemistry and Physics Discussions  
Explicit mechanisms describing the complex degradation pathways of atmospheric volatile organic compounds (VOCs) are important, since they allow the study of the contribution of individual VOCS to secondary pollutant formation. They are computationally expensive to solve however, since they contain large numbers of species and 5 Abstract Introduction Conclusions References Tables Figures Back Close Full Screen / Esc Print Version Interactive Discussion © EGU 2004 15 degraded when compared to
more » ... when compared to the full scheme. Such methods include species lumping, sensitivity analysis, computational singular perturbation theory, low dimensional manifolds and repromodelling (Tomlin et al., 1998; Lam and Goussis, 1988; Maas and Pope, 1992; Turányi et al., 1993). The systematic application of a number of these techniques may lead to chemi-20 cal representations that accurately describe the behaviour predicted by fully explicit schemes, but at a reduced computational cost. For extremely complex schemes an additional requirement is that such reduction methods can be applied in an automatic way according to well defined principles. This paper, and the following companion paper, attempt to present such a systematic and automated reduction procedure that may be 25 applied to any explicit atmospheric chemical mechanism. The procedure involves the application of a range of sensitivity analysis techniques followed by the lumping of the reaction mechanism based on the underlying chemical timescales. The methods are il-3723 ACPD 4
doi:10.5194/acpd-4-3721-2004 fatcat:6mfnvliozbe7npn5qrnas646ri