Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
11000314 | Combustion and Flame | 2018 | 16 Pages |
Abstract
A detailed chemical kinetic mechanism (AramcoMech 3.0) has been developed to describe the combustion of 1,3-butadiene and is validated by a comparison of simulation results to the new experimental measurements. Important reaction classes highlighted via sensitivity analyses at different temperatures include: (a) È®H radical addition to the double bonds on 1,3-butadiene and their subsequent reactions. The branching ratio for addition to the terminal and central double bonds is important in determining the reactivity at low-temperatures. The alcohol-alkene radical adducts that are subsequently formed can either react with HÈ®2 radicals in the case of the resonantly stabilized radicals or O2 for other radicals. (b) HÈ®2 radical addition to the double bonds in 1,3-butadiene and their subsequent reactions. This reaction class is very important in determining the fuel reactivity at low and intermediate temperatures (600-900â¯K). Four possible addition reactions have been considered. (c) 3à atom addition to the double bonds in 1,3-butadiene is very important in determining fuel reactivity at intermediate to high temperatures (>â¯800â¯K). In this reaction class, the formation of two stable molecules, namely CH2Oâ¯+â¯allene, inhibits reactivity whereas the formation of two radicals, namely Ä2H3 and ÄH2CHO, promotes reactivity. (d) Ḣ atom addition to the double bonds in 1,3-butadiene is very important in the prediction of laminar flame speeds. The formation of ethylene and a vinyl radical promotes reactivity and it is competitive with H-atom abstraction by Ḣ atoms from 1,3-butadiene to form the resonantly stabilized Ä4H5-i radical and H2 which inhibits reactivity. Ab initio chemical kinetics calculations were carried out to determine the thermochemistry properties and rate constants for some of the important species and reactions involved in the model development. The present model is a decent first model that captures most of the high-temperature IDTs and flame speeds quite well, but there is room for considerable improvement especially for the lower temperature chemistry before a robust model is developed.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Zhou Chong-Wen, Li Yang, Ultan Burke, Colin Banyon, Kieran P. Somers, Ding Shuiting, Saadat Khan, Joshua W. Hargis, Travis Sikes, Olivier Mathieu, Eric L. Petersen, Mohammed AlAbbad, Aamir Farooq, Pan Youshun, Zhang Yingjia, Huang Zuohua, Joseph Lopez,