Reaction rate analysis of complex kinetic systems

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Abstract
Using the elementary sensitivity densities, a reaction rate sensitivity gradient is obtained which is the derivative of the rate of species concentration change with respect to the rate coefficient. The dimensionless (log‐normalized) form of the reaction rate sensitivity gradient is the ratio of the rate of concentration change of species i due to elementary reaction j and the net rate of concentration change of species i. This result provides a mathematical basis for the use of various forms of reaction rate analyses in the study of complex reaction mechanisms. The kinetic information inherent in the relative reaction rate matrix is extracted by principal component analysis. The method is used to analyze the mechanism of high‐temperature formaldehyde oxidation and high‐temperature propane pyrolysis. Ranking of the elementary reactions allowed us to reduce significantly the original mechanisms and a detailed study of the results revealed the reaction structures and the major reaction paths of the species.

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