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Citation: GUO Jun-Jiang, HUA Xiao-Xiao, WANG Fan, TAN Ning-Xin, LI Xiang-Yuan. Systematic Approach to Automatic Construction of High-Temperature Combustion Mechanisms of Alkanes[J]. Acta Physico-Chimica Sinica, ;2014, 30(6): 1027-1041. doi: 10.3866/PKU.WHXB201404031 shu

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

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 Date: 10 December 2013
Available Online: 3 April 2014
Fund Project:

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.
- Alkane,
- Detailed mechanism,
- Mechanismreduction,
- Chemical kinetic simulation,
- Mechanismanalysis
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