Citation: HUA Xiao-Xiao, WANG Jing-Bo, WANG Quan-De, TAN Ning-Xin, LI Xiang-Yuan. Mechanism Construction and Simulation for the High-Temperature Combustion of n-Dodecane[J]. Acta Physico-Chimica Sinica, ;2011, 27(12): 2755-2761. doi: 10.3866/PKU.WHXB20112755 shu

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

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 Date: 17 June 2011
Available Online: 30 September 2011
Fund Project: 国家自然科学基金(91016002)资助项目 (91016002)

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.
- n-Dodecane,
- Combustion mechanism,
- Mechanism reduction,
- Chemical kinetic simulation
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