Developing Detailed Chemical Kinetic Mechanisms for Fuel Combustion
Available online at www.sciencedirect.com Proceedings of the Combustion Institute 37 (2019) 57–81 www.elsevier.com/locate/proci Developing detailed chemical kinetic mechanisms for fuel combustion Henry J. Curran Combustion Chemistry Centre, School of Chemistry, Ryan Institute, National University of Ireland Galway, University Road, Galway, H91 TK33, Ireland Received 16 November 2017; accepted 10 June 2018 Available online 1 July 2018 Abstract This paper discusses a brief history of chemical kinetic modeling, with some emphasis on the development of chemical kinetic mechanisms describing fuel oxidation. At high temperatures, the important reactions tend to be those associated with the H 2 /O 2 and C 1 –C 2 sub-mechanisms, particularly for non-aromatic fuels. At low temperatures, and for aromatic fuels, the reactions that dominate and control the reaction kinetics are those associated with the parent fuel and its daughter radicals. Strategies used to develop and optimize chemical kinetic mechanisms are discussed and some reference is made to lumped and reduced mechanisms. The importance of accurate thermodynamic parameters for the species involved is also highlighted, as is the little-studied importance of collider effciencies of different third bodies involved in pressure-dependent reactions. ©2018TheCombustionInstitute.PublishedbyElsevierInc.Allrightsreserved. Keywords: Chemical kinetics; Mechanisms; Oxidation; Hydrocarbon; Thermochemistry 1. Introduction There are broadly four levels of development that combustion researchers work in, (i) quantum Combustion is the ultimate interdisciplinary mechanics and direct kinetic measurements of rate feld; it requires knowledge of chemistry, physics, constants and reaction intermediate and products, fuid dynamics, thermodynamics, mathematics (ii) fuel structure and fundamental chemistry, and computer science. In addition, combustion (iii) CFD studies with reduced chemistry and science has a well-defned purpose in society today, (iv) practical applications.
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