Automated generation of kinetic chemical mechanisms using rewriting

Authors:
Olivier Bournez;Guy-Marie Côme;Valérie Conraud;Hélène Kirchner;Liliana Ibănescu
Affiliations:
LORIA & INRIA Lorraine, Villers-lèès-Nancy Cedex, France;Département de Chimie Physique des Réactions, Nancy, France;Département de Chimie Physique des Réactions, Nancy, France;LORIA & INRIA Lorraine, Villers-lèès-Nancy Cedex, France;LORIA & INRIA Lorraine, Villers-lèès-Nancy Cedex, France
Venue:
ICCS'03 Proceedings of the 2003 international conference on Computational science: PartIII
Year:
2003

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Abstract

Several software systems have been developed recently for the automated generation of combustion reactions kinetic mechanisms using different representations of species and reactions and different generation algorithms. In parallel, several software systems based on rewriting have been developed for the easy modeling and prototyping of systems using rules controlled by strategies. This paper presents our current experience in using the rewrite system ELAN for prototyping the automatic generation of the combustion reactions mechanisms previously implemented in the EXGAS kinetic mechanism generator system. We describe how to express in ELAN acyclic and cyclic molecules, reactants, elementary reactions and the primary mechanism for acyclic species. Examples and generated outputs are given.