Kinetic modelling of the oxidation of large aliphatic hydrocarbons using an automatic mechanism generation.
作者： Yuswan Muharam , Jürgen Warnatz
DOI: 10.1039/B703415F
关键词: Thermodynamics 、 Organic chemistry 、 Kinetic energy 、 Aldehyde 、 Shock (mechanics) 、 Work (thermodynamics) 、 Oxygenate 、 Equivalence (measure theory) 、 Ignition system 、 Chemistry 、 Ketone
摘要: A mechanism generator code to automatically generate mechanisms for the oxidation of large hydrocarbons has been successfully modified and considerably expanded in this work. The modification was through (1) improvement existing rules such as cyclic-ether reactions aldehyde reactions, (2) inclusion some additional code, ketone hydroperoxy formations alkenes, (3) small oxygenates, produced by but not included handwritten C1–C4 sub-mechanism yet, sub-mechanism. In order evaluate generated simulations observed results different experimental environments have carried out. Experimentally derived numerically predicted ignition delays n-heptane–air n-decane–air mixtures high-pressure shock tubes a wide range temperatures, pressures equivalence ratios agree very well. Concentration profiles main products intermediates n-heptane n-decane jet-stirred reactors at temperatures are generally well reproduced. addition, delay times normal alkanes studied.
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sci-hub.se 参考文章(29)
T. Ingham, R.W. Walker, R.E. Woolford, Kinetic parameters for the initiation reaction RH+O2→R+HO2 Symposium (International) on Combustion. ,vol. 25, pp. 767- 774 ,(1994) , 10.1016/S0082-0784(06)80709-5
K. Meenakshi Sundaram, Gilbert F. Froment, Modeling of Thermal Cracking Kinetics. 3. Radical Mechanisms for the Pyrolysis of Simple Paraffins, Olefins, and Their Mixtures Industrial & Engineering Chemistry Fundamentals. ,vol. 17, pp. 174- 182 ,(1978) , 10.1021/I160067A006
E. Ranzi, T. FARAVELLI, P. GAFFURI, G. C. PENNATTI, A. SOGARO, A Wide Range Modeling Study of Propane and n-Butane Oxidation Combustion Science and Technology. ,vol. 100, pp. 299- 330 ,(1994) , 10.1080/00102209408935458
Maria Nehse, Jürgen Warnat, Christophe Chevalier, Kinetic modeling of the oxidation of large aliphatic hydrocarbons Symposium (International) on Combustion. ,vol. 26, pp. 773- 780 ,(1996) , 10.1016/S0082-0784(96)80286-4
Roy R. Baldwin, David R. Stout, Raymond W. Walker, Arrhenius parameters for the addition of HO2 radicals to ethene between 400 and 500 °C Journal of the Chemical Society, Faraday Transactions. ,vol. 87, pp. 2147- 2150 ,(1991) , 10.1039/FT9918702147
H.K. Ciezki, G. Adomeit, Shock-tube investigation of self-ignition of n-heptane - Air mixtures under engine relevant conditions Combustion and Flame. ,vol. 93, pp. 421- 433 ,(1993) , 10.1016/0010-2180(93)90142-P
C. Chevalier, J. Warnatz, H. Melenk, Automatic generation of reaction mechanisms for the description of the oxidation of higher hydrocarbons Annual meeting of the Deutsche Bunsen-Gesellschaft für Physikalische Chemie. Chemische Elementareaktionen. 89. ,vol. 94, pp. 1362- 1367 ,(1990) , 10.1002/BBPC.199000033
G.M. Côme, V. Warth, P.A. Glaude, R. Fournet, F. Battin-Leclerc, G. Scacchi, Computer-aided design of gas-phase oxidation mechanisms—Application to the modeling of n-heptane and iso-octane oxidation Symposium (International) on Combustion. ,vol. 26, pp. 755- 762 ,(1996) , 10.1016/S0082-0784(96)80284-0
F Battin–Leclerc, P.A Glaude, V Warth, R Fournet, G Scacchi, G.M Côme, Computer tools for modelling the chemical phenomena related to combustion Chemical Engineering Science. ,vol. 55, pp. 2883- 2893 ,(2000) , 10.1016/S0009-2509(99)00552-7
U. Pfahl, K. Fieweger, G. Adomeit, Self-ignition of diesel-relevant hydrocarbon-air mixtures under engine conditions Symposium (International) on Combustion. ,vol. 26, pp. 781- 789 ,(1996) , 10.1016/S0082-0784(96)80287-6