Modeling Combustion with Detailed Kinetic Mechanisms

Edward Blurock , Frédérique Battin-Leclerc (1)

1 LRGP - Laboratoire Réactions et Génie des Procédés

Detailed chemical kinetic combustion models of real fuels (e. g., gasoline, diesel, and jet fuels) provide important chemical insight into the chemical phenomena behind the combustion process. The challenge is to find computationally feasible models that help explain the complex behavior observed during the combustion of complex mixtures of hydrocarbon species which make up real fuels. Detailed kinetic mechanisms, made up of a set of reactions and species, describing the chemical reactions between fuel, oxidizer, and intermediate species have proven to be useful in providing the link between the macroscopic phenomena and the microscopic behavior. The purpose of this chapter is to outline the structure, role and diversity of detailed mechanisms in combustion modeling. An important emphasis of this chapter is to describe the approximations and assumptions used. Within the set of chemical modeling methods in general, the interaction between detailed mechanism modeling and more complex chemical models, such as quantum chemical models, or much simpler models, such as skeletal, semi-detailed, and even global reaction mechanisms, is outlined.

Domains: Chemical Sciences

Edward Blurock, Frédérique Battin-Leclerc. Modeling Combustion with Detailed Kinetic Mechanisms. BattinLeclerc, F and Simmie, JM and Blurock, E. CLEANER COMBUSTION: DEVELOPING DETAILED CHEMICAL KINETIC MODELS, pp.17-57, 2013, Green Energy and Technology, 978-1-4471-5306-1; 978-1-4471-5307-8. ⟨10.1007/978-1-4471-5307-8_2⟩. ⟨hal-01291918⟩