Automated Generation of Kinetic Chemical Mechanisms Using Rewriting

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 {\sf ELAN} for prototyping the automatic generation of the combustion reactions mechanisms previously implemented in the {\sf EXGAS} kinetic mechanism generator system. We describe how to express in {\sf ELAN} acyclic and cyclic molecules, reactants, elementary reactions and the primary mechanism for acyclic species. Examples and generated outputs are given.
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Communication dans un congrès
Peter M.A. Sloot, David Abramson, Alexander V. Bogdanov. International Conference on Computational Science - ICCS 2003, Jun 2003, Melbourne, Australie, Springer Verlag, 2659, pp.367-376, 2003, Lecture Notes in Computer Science
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https://hal.inria.fr/inria-00099622
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Soumis le : mardi 26 septembre 2006 - 09:39:33
Dernière modification le : jeudi 11 janvier 2018 - 06:19:58

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  • HAL Id : inria-00099622, version 1

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Olivier Bournez, Guy-Marie Côme, Valérie Conraud, Hélène Kirchner, Mariana-Liliana Ibanescu. Automated Generation of Kinetic Chemical Mechanisms Using Rewriting. Peter M.A. Sloot, David Abramson, Alexander V. Bogdanov. International Conference on Computational Science - ICCS 2003, Jun 2003, Melbourne, Australie, Springer Verlag, 2659, pp.367-376, 2003, Lecture Notes in Computer Science. 〈inria-00099622〉

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