Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (11): 2536-2542.doi: 10.3866/PKU.WHXB201208201

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

Reduction of the Detailed Kinetic Mechanism for High-Temperature Combustion of n-Dodecane

FANY Ya-Mei1, WANY Quan-De1, WANY Fan1, LI Xiang-Yuan2   

  1. 1 College of Chemisry, Sichuan University, Chengdu 610064, P. R. China;
    2 College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China
  • Received:2012-06-13 Revised:2012-08-20 Published:2012-10-17
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (91016002, 91116001/A0204).

Abstract:

The detailed chemical kinetic mechanism for high-temperature combustion of n-dodecane was systematically reduced via integrated mechanism reduction methods. The skeletal mechanism, including 59 species and 222 elementary reactions, was derived using the directed relation graph method (DRG) combined with a method based on computational singular perturbation (CSP) importance index from a detailed mechanism consisting of 1279 species and 5056 elementary reactions. The skeletal mechanism was further reduced through time-scale analysis. The CSP method was employed for the selection of quasi steady state (QSS) species, and ten species were chosen as QSS species. Finally, based on the quasi steady state approximation method, a 49-species reduced mechanism was derived. Both the skeletal mechanism and the 49-species reduced mechanism reproduced the ignition delay time, extinction, and species profiles of the detailed mechanism over a wide range of simulation conditions.

Key words: n-Dodecane, Detail chemical kinetic mechanism, Mechanism reduction, Directed relation graph, Computational singular perturbation, Quasi-steady state approximation

MSC2000: 

  • O643