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Automatic Generation of Detailed Mechanisms

Abstract : The production of detailed mechanisms for the combustion of larger hydrocarbons is fundamentally different from the production of mechanisms for the reactions of smaller hydrocarbons. For the most part there are no direct experiments for the individual reactions. General physical principles, usually based on reaction classes, have to be employed. In addition, the production of larger mechanisms has to be careful and systematic to generate what could be mechanisms with thousands of species and reactions. The recurring and systematic use of physical principles to generate the mechanisms is facilitated by automated techniques in the form of automatic detailed mechanism generation systems. This chapter outlines the common principles, with some software technical details, of automatic generation systems. This is followed by a more detailed description of four individual systems, MAMOX, EXGAS, RMG and REACTION, each of which has unique aspects in their generation philosophy.
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Submitted on : Tuesday, March 22, 2016 - 12:06:19 PM
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Edward Blurock, Frédérique Battin-Leclerc, Tiziano Faravelli, William H. Green. Automatic Generation of Detailed Mechanisms. BattinLeclerc, F and Simmie, JM and Blurock, E. CLEANER COMBUSTION: DEVELOPING DETAILED CHEMICAL KINETIC MODELS, pp.59-92, 2013, Green Energy and Technology, 978-1-4471-5306-1; 978-1-4471-5307-8. ⟨10.1007/978-1-4471-5307-8_3⟩. ⟨hal-01291917⟩



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