Visualization methods in analysis of detailed chemical kinetics modelling

Sensitivity analysis, principal component analysis of the sensitivity matrix, and rate-of-production analysis are useful tools in interpreting detailed chemical kinetics calculations. This paper deals with the practical use and communication of the sensitivity analysis and the related methods are discussed.

Some limitations of sensitivity analysis, originating from the mathematical concept (e.g. first-order or brute force methods) or from the software-specific implementation of the method, are discussed. As supplementary tools to the current methods, three novel visual tools for analysis of detailed chemical kinetics mechanisms are introduced: (a) scaled sensitivity analysis which is especially suited for studying initiation reactions where the span of reaction rates is high; (b) automated generation of reaction pathway plots which provides an immediate graphical illustration of the chemical processes occurring; (c) explorative (or chemometric) analysis of accumulated rate of progress matrices which assist in the identification of reaction subsets.

The application of these tools are demonstrated by analysing NOx enhanced oxidation of methane at 700-1200 K.