Étude cinétique de réactions de pyrolyse et de combustion d'hydrocarbures cycliques par les approches de chimie quantique

Abstract : Petroleum fuels are the world's most important primary energy source and the need to maintain their supply is a major actual challenge involving both economical and environmental features. Decreasing fuels consumption is one of the more efficient ways to reconcile the goals of energy price and environmental protection. Numerical simulations become therefore a very important tool to optimize fuels and motors. Detailed chemical kinetic models are required to reproduce the reactivity of fuels and to characterize the amount of emitted pollutants. Such models imply a very large number of chemical species and elementary reactions, for a given species, and the determination of thermodynamic and kinetic data is a critical problem. Nowadays, quantum chemistry methods are able to calculate accurately thermodynamic data for a large number of chemical systems and to elucidate the reactivity of these systems. In this work we have used quantum chemistry to study the unimolecular reactions (initiation, molecular reactions, ß-scissions, cyclic ethers formations) involved in the decomposition of monocyclic and polycyclic hydrocarbons. From the results of quantum chemical calculations, a detailed chemical kinetic mechanism of the pyrolysis of a polycyclic alkane has been developed and validated against experimental data
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Baptiste Sirjean. Étude cinétique de réactions de pyrolyse et de combustion d'hydrocarbures cycliques par les approches de chimie quantique. Autre. Institut National Polytechnique de Lorraine, 2007. Français. ⟨NNT : 2007INPL093N⟩. ⟨tel-01752830⟩

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