A review of features in current automatic generation software for hydrocarbon oxidation mechanisms

Automatic generation of kinetic mechanisms is no longer considered as an option to manual construction. It has become a necessity, due to the increase of species and reactions number with the size of initial fuels. This is particularly true if the focus is not merely on linear alkanes but also on other typical components such as alkenes or cycloalkanes, where the number of possible isomers/intermediates increases exponentially with the number of carbon atoms in the molecule. The generation of kinetic mechanisms is the result of the application of defined rules, which are automatically executed by computer programs. An attractive feature is that the program logic is independent on the adopted rules, so that they can be readily modified if changes in the process understanding require modifications. It is important to stress, however, that this automatic generation is normally applied to the extension of existing kinetic schemes: in the case of oxidation reactions from C5 onwards. In particular this paper will review the features that characterise the software for the automatic generation of kinetic schemes for hydrocarbons oxidation: attention will be focused on components representation, the list of the elementary reaction steps as well as the rules to apply them, the algorithm for the homomorphism of molecules, components and reactions lumping and, finally, a list of kinetic data.

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