Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (6): 1027-1041.doi: 10.3866/PKU.WHXB201404031


Systematic Approach to Automatic Construction of High-Temperature Combustion Mechanisms of Alkanes

GUO Jun-Jiang1, HUA Xiao-Xiao1, WANG Fan2, TAN Ning-Xin1, LI Xiang-Yuan1   

  1. 1 College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China;
    2 College of Chemistry, Sichuan University, Chengdu 610065, P. R. China
  • Received:2013-12-10 Revised:2014-04-02 Published:2014-05-26
  • Contact: TAN Ning-Xin
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (91016002).


Detailed chemical kinetic mechanisms were developed using the automatic mechanismgeneration software ReaxGen to describe the high-temperature combustion processes of n-heptane, n-decane, iso-octane, and n-dodecane, then semi-detailed and skeletal mechanisms were obtained using rate-of-production analysis and path flux analysis, respectively. Both the semi-detailed and skeletal mechanisms were validated against experimental ignition delay time, laminar flame speed, and the concentration profile of the important species over a wide range of temperatures and pressures. Finally, the major reaction pathways during the hightemperature combustion of these alkanes were illustrated using the reaction pathway analysis. Sensitivity analysis for ignition delay time was also carried out. The results indicated that the developed mechanisms provided a reliable description of the fuel auto-ignition characteristics, and therefore demonstrated that this method, which combines the ReaxGen and path flux analysis, could be used to reliably generate mechanisms for high-temperature combustion of other hydrocarbons.

Key words: Alkane, Detailed mechanism, Mechanismreduction, Chemical kinetic simulation, Mechanismanalysis


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