Visualization methods in analysis of detailed chemical kinetics modelling

Sensitivity analysis, principal component analysis of the sensitivity matri x, and rate-of-production analysis are useful tools in interpreting detaile d chemical kinetics calculations. This paper deals with the practical use a nd communication of the sensitivity analysis and the related methods are di scussed. Some limitations of sensitivity analysis, originating from the mat hematical concept (e.g. first-order or brute force methods) or from the sof tware-specific implementation of the method, are discussed. As supplementar y tools to the current methods, three novel visual tools for analysis of de tailed 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 p athway plots which provides an immediate graphical illustration of the chem ical processes occurring; (c) explorative (or chemometric) analysis of accu mulated rate of progress matrices which assist in the identification of rea ction subsets. The application of these tools are demonstrated by analysing NO, enhanced oxidation of methane at 700-1200 K. (C) 2001 Elsevier Science Ltd. All rights reserved.