Analysis of the Characteristics of Complex Chemical Reaction Mechanisms: Application to Photochemical Smog Chemistry

Abstract

To elucidate the features of complex chemical reaction mechanisms, we develop an analysis based on the use of so-called "counter species", fictitious products added to the reactions in the mechanism that allow one to determine the relative contributions of individual reactions to the overall behavior of the mechanism. The method is developed by considering a mechanism for the atmospheric photooxidation of the three simplest aldehydes and is then applied, in a full-scale simulation, to analyze the behavior of a complex chemical reaction mechanism for photochemical smog. The method is shown capable of providing answers to previously inaccessible questions such as the relative contributions of individual hydrocarbons to photochemical ozone formation. Application of the counter species concept to analyze complex environmental reaction mechanisms is straightforward and can be readily implemented in the standard routines in widespread use for solving seta of chemical reaction rate equations.

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