Reduced chemical mechanisms for atmospheric pollution using Computational Singular Perturbation analysis

M. K. Neophytou, D. A. Goussis, M. Van Loon, E. Mastorakos

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This paper explores the derivation of reduced chemical mechanisms for atmospheric pollution using the Computational Singular Perturbation technique. The technique is based on an algorithmic selection of "fast-" and "slow-" reacting species, which can then guide the identification of appropriate steady-state approximations to reduce the number of variables that have to be solved. The chemical mechanism analyzed here is the Carbon-Bond Mechanism (CBM-IV), which is already a skeletal form of the detailed kinetics of the atmosphere. A box-model using CBM-IV and a set of measurements of mixing ratios to reflect realistic urban and rural conditions were used as initial conditions. It was found that the selection of steady-state species depends on the integration period, i.e. whether it is over a diurnal period, or during day only, or during night only. Reduced mechanisms with seven, 11 and 15 steady-state species (out of 28 species present) were tested and it was found that the predictions of CBM-IV under different scenarios were reproduced satisfactorily for most species, with inaccuracies increasing as the reduction level increases. The method selects the appropriate steady-state approximations and hence is suitable for analyzing more complex atmospheric pollution chemical mechanisms.

Original languageBritish English
Pages (from-to)3661-3673
Number of pages13
JournalAtmospheric Environment
Issue number22
StatePublished - Jul 2004


  • CBM-IV
  • CSP
  • Emissions
  • Reduced chemical mechanisms


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