Computer based generation of reaction mechanisms for gas-phase oxidation

This paper describes EXGAS, an advanced software for the automatic generation of reaction mechanisms. It has been developed to model the gas-phase oxidation of some components of gasoline, alkanes and ethers. The chemistry involved in these validated mechanisms relies both on a reaction base for some particular species and for the largest part on generic elementary reactions, which are well known for the oxidation of hydrocarbons. The programming of this system is mainly based on a referenced canonical treelike description of molecules and free radicals and can handle both acyclic and cyclic compounds. Mechanisms are generated in a way to ensure their comprehensiveness. Chemical models, which can directly be used by codes of simulations, are obtained as a result.