Computer based generation of reaction mechanisms for gas-phase oxidation

This paper describes EXGAS, an advanced software for the automatic generati on of reaction mechanisms. It has been developed to model the gas-phase oxi dation of some components of gasoline, alkanes and ethers. The chemistry in volved in these validated mechanisms relies both on a reaction base for som e particular species and for the largest part on generic elementary reactio ns, which are well known for the oxidation of hydrocarbons. The programming of this system is mainly based on a referenced canonical treelike descript ion of molecules and free radicals and can handle both acyclic and cyclic c ompounds. Mechanisms are generated in a way to ensure their comprehensivene ss. Chemical models, which can directly be used by codes of simulations, ar e obtained as a result. (C) 2000 Elsevier Science Ltd. All rights reserved.