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Theses

Conception et développement d'un logiciel de génération de mécanismes réactionnels d'oxydation et de combustion de substances organiques

Abstract : This thesis deals with the development of a software for the generation of combustion and oxidation mechanisms of organic compounds (alkanes, cyclanes, and ethers) found in gasoline and diesel fuel. One of the main aims of this study is to predict the emission of pollutants by internai combustion engines. The software is made of the following items : a database of small species (Co-C2) reactions, a comprehensive primary mechanism generator, a lumped secondary mechanism generator and two data generators : a first one of thermodynamic data and a second one of kinetic data. Generated reaction models are compatible with CHEMKIN II package from SANDIA laboratories, USA, for the analysis of gas phase chemical kinetics. The generated mechanisms can be interactively validated thanks to CHEMKIN by comparison with experimental results. Moreover, another software has been developed and validated for reducing these detailed mechanisms. A non ~anonical external repre~entation of chemical reactants is transformed into a canonical internai representation through a compiler and two canoniêity algorithms. The mechanisms are generated by applying algorithrns implementing elementary chemical reactions to internai chemical structures. Completeness and non redundancy of the produced mechanims are ensured by, on the one hand, the canonicity of the species and, on the other hand, by creationlconsumption rules for radical species implemented via an iterative algorithm
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Theses
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http://docnum.univ-lorraine.fr/prive/INPL_T_1999_RICHARD_V.pdf
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  • HAL Id : tel-01752309, version 1

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Valérie Warth. Conception et développement d'un logiciel de génération de mécanismes réactionnels d'oxydation et de combustion de substances organiques. Sciences de la Terre. Institut National Polytechnique de Lorraine, 1999. Français. ⟨NNT : 1999INPL087N⟩. ⟨tel-01752309⟩

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