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Mechanism Construction and the Sources of Data

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Abstract

The creation of a kinetic reaction mechanism involves the definition of stoichiometries for each of the reaction steps and also the provision of values for all kinetic and thermodynamic parameters. Whilst this sounds like a simple task, in reality, it is extremely complicated. Reaction mechanisms often undergo updates and revisions over time, as the quantification of input parameters is improved through new kinetic studies or as new reaction steps are identified as being important. Recently developed mechanisms describing a range of kinetic problems in combustion, pyrolysis, atmospheric chemistry and biochemistry tend to be very large, and it is almost impossible to generate such mechanisms by hand. Fortunately, several mathematical methods and computational tools have been elaborated for the automatic generation of reaction mechanisms in each of these fields. These computer codes are able to handle various sources of chemical kinetic and thermodynamic data and will be described in this chapter. We also describe the variety of data sources which are used to help quantify the parameters within developed mechanisms.

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  1. Institute of Chemistry, Eötvös University, Budapest, Hungary

    Tamás Turányi

  2. School of Chemical and Process Engineering, University of Leeds, Leeds, UK

    Alison S. Tomlin

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Turányi, T., Tomlin, A.S. (2014). Mechanism Construction and the Sources of Data. In: Analysis of Kinetic Reaction Mechanisms. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-44562-4_3

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