Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (12): 2755-2761.doi: 10.3866/PKU.WHXB20112755

• THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY • Previous Articles     Next Articles

Mechanism Construction and Simulation for the High-Temperature Combustion of n-Dodecane

HUA Xiao-Xiao1, WANG Jing-Bo1, WANG Quan-De2, 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 610064, P. R. China
  • Received:2011-06-17 Revised:2011-09-27 Published:2011-11-25
  • Contact: TAN Ning-Xin E-mail:tanningxin@scu.edu.cn
  • Supported by:

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

Abstract: Using automatic generation software for hydrocarbon oxidation mechanisms, a detailed mechanism for the high-temperature combustion of n-dodecane was developed. A semi-detailed mechanism consisting of 202 species and 738 reactions was obtained by rate-of-production analysis while a skeletal mechanism including 53 species and 228 reactions was obtained using path flux analysis. Both the semi-detailed mechanism and the skeletal mechanism were validated by comparing simulation results including the ignition delay time, high-temperature pyrolysis, and the laminar flame speed with experiments. The current mechanism generation method and the generated semi-detailed and skeletal mechanisms for n-dodecane should be useful in computational fluid dynamics simulations. Finally, the major reaction pathways of n-dodecane oxidation and the important reactions in the ignition process were investigated by reaction path analysis and sensitivity analysis, respectively.

Key words: n-Dodecane, Combustion mechanism, Mechanism reduction, Chemical kinetic simulation

MSC2000: 

  • O643