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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. Electronic structure, facilitating the study and analysis of problems ab-initio methods and statistical theory lies at associated with the generation of air pollutants. “level 1”. These are used to calculate accurate ther- Figure 1 presents a diagram of the layers of mochemical parameters and rate constants for the information required to fully understand the com- species involved in chemical reactions. At “level 2”, bustion of a fuel from a molecular level leading these species and reactions are amalgamated into ultimately to their use in modern combustors with detailed chemical kinetic mechanisms which are increased effciency and reduced emissions. validated by comparing to experimental measure- ments, starting with homogeneous reactors and laminar fames, and steadily getting more complex E-mail address: [email protected] https://doi.org/10.1016/j.proci.2018.06.054 1540-7489 ©2018 The Combustion Institute. Published by Elsevier Inc. All rights reserved. 58 H.J. Curran / Proceedings of the Combustion Institute 37 (2019) 57–81 Fig. 1. Schematic diagram (courtesy of Dr. Kieran Somers) showing the steps in the development of the understanding of combustion and application to real devices. (rapid compression machines and engines) and are/were used as surrogates for gasoline fuel and more practical at level 2. At level 3 chemical n-heptane for diesel fuel. Further work has been kinetic mechanisms are reduced in the number of performed on developing mechanisms describing species and reactions, simultaneously retaining a even larger hydrocarbon and oxygenated hydrocar- target feature e.g., ignition delay time, fame speed, bon molecules [6,7] and surrogate mechanisms [8] . emissions predictions, etc., so that they can be used These have been followed by recent successes in the in combination with chemical reactor networks or development of jet-fuel surrogates formulated us- computational fuid dynamic simulations in novel ing real fuel properties [9,10] and discussed in more designs of cleaner, more effcient combustors. At detail by Dryer [11] . Generally, predictions using level 4 are the practical applications people who published chemical kinetic mechanisms describing study jet engines, diesel engines, natural gas safety, the pyrolysis and/or oxidation of a fuel are within fuel inhibition, etc. less than a factor of two of experimental measure- Very few individuals/groups work at all four ments. However, despite the many successes in the levels. This paper will focus largely on level 2, community over the years there remain a lot of the development of detailed chemical kinetic potential improvements. The prediction of ignition mechanisms which depend on fuel structure and delay times for any fuel at temperatures above fundamental kinetics. There will be some dis- 1100 K typically depends on the kinetics describ- cussion and comment on level 1 where quantum ing the underlying C 0 –C 4 species. However, there chemistry plays an increasingly important role in is no commonly accepted community mechanism the development of detailed kinetic models. available to describe C 0 –C 4 fuel oxidation over a The chemical kinetic modeling community has wide range of temperature, pressure, equivalence had considerable success in developing reliable ratio, and dilution. In addition, we do not have a chemical kinetic mechanisms for fuel combustion. go-to database for the thermodynamic parameters GRI-Mech [1–3] was one of the frst mechanisms of species contained in chemical kinetic mech- freely available on the internet developed to sim- anisms. Similarly, databases containing libraries ulate natural gas mixtures and included NO x of measured validation data to develop reliable chemistry [3] to help with emissions predictions. predictive mechanisms need to be developed. The primary reference fuel (PRF) ( n -heptane and iso -octane) mechanisms published from Lawrence 1.1. What is a kinetic model? Livermore National laboratory [4,5] have also been very useful as they also are freely available A chemical kinetic mechanism contains species on the internet and describe the two fuels that with associated thermodynamic and transport H.J. Curran / Proceedings of the Combustion Institute 37 (2019) 57–81 59 properties and elementary chemical reactions and reactions that are important are the unimolecular associated rate constants. For instance, the oxida- fuel decomposition reactions and the reaction of tion of hydrogen can be described using the global the fuel with molecular oxygen. As reaction pro- reaction H ½O H O and that for methane gresses in time, higher concentrations of smaller 2 + 2 = 2 by CH 4 2O 2 CO 2 2H 2 O. However, these re- radical species are produced, eventually leading actions do+ not occur= as+ written. Hydrogen requires to autoignition of the fuel. For multi-dimensional eight species and approximately 30 elementary experiments, e.g., burner-stabilized fames, dif- reactions to describe its oxidation over a wide fusion and transport of species is important and range of pressure and temperature. For methane contributes to the species and energy conservation the mechanism is even more complex—requiring equations, so that the transport properties of all approximately 30 species and 200 elementary of the species must be included in the calculation. reactions. An elementary reaction specifes the Thus, transport properties for all of these species reactant and product species and the associated are needed and this highlights the need for accurate rate constant. The forward rate of the elementary transport properties. There has been a recent study reaction A ! B can be written as k f [A] and that in by Liu et al. [26] discussing the theory and exper- the reverse direction k r [B], where k f and k r are the iment of binary diffusion coeffcients of n -alkanes forward and reverse rate constants, respectively. in diluent gases, who refer to previous work by The expression for the rate constant can be written Violi and co-workers [27,28] , Jasper et al. [29] and in the Arrhenius form [12] where k A exp(– Jasper and Miller [30] on the subject. Typically, the Ea / RT ) or modifed Arrhenius form =[13,14]× where most important species controlling the reactivity k A T n exp(–Ea/RT ). At equilibrium the in fames are hydrogen atoms as these are light forward= × and ×reverse rates are equal, so we can and can diffuse easily from the reaction zone into write K k / k [B]/[A] (in this case K K the unburned gases of a fame. The importance of p = f r = p = C as !n 0). In the Arrhenius form, knowing H˙ atoms in fames is demonstrated by sensitivity = that K p exp(–!G r / RT ) it can be shown that analyses which show high sensitivity to reactions = A f /A r !S r / R and !H r E f – E r . Thus, from producing and consuming them. = = a knowledge of the forward rate constant and the The process involved in developing chemical thermochemical parameters of the reacting species kinetic models has been described previously by it is possible to calculate the reverse rate constant Miller et al. [31] Frenklach et al. [32] and Simmie and allow for thermodynamic equilibrium. A [33] . Typically, models are validated by simulating kinetic model contains a listing of both the species a wide range of experimental targets, including with their thermodynamic parameters and all of ignition delay times, fame speeds and species con- the elementary reactions and their associated rate centration measurements in fow- and jet-stirred constants and third body collision effciencies.
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