Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (03): 239-245. Previous Articles     Next Articles

Full Papers

碳氢燃料热裂解机理及化学动力学模拟

李军1,邵菊香1,刘存喜1,饶含兵2,李泽荣2,李象远*,1   

  1. (1四川大学化工学院 成都 610065)
    (2四川大学化学学院 成都 610065)
  • 收稿日期:2009-02-18 修回日期:2009-08-21 出版日期:2010-02-14 发布日期:2010-02-20
  • 通讯作者: 李象远 E-mail:xyli@scu.edu.cn

Pyrolysis Mechanism of Hydrocarbon Fuels and Kinetic Modeling

Li Jun1 Shao Juxiang1 Liu Cunxi1 Rao Hanbing2 Li Zerong2 Li Xiangyuan*,1   

  1. (1 College of Chemical Engineering, Sichuan University, Chengdu 610065)
    (2 College of Chemistry, Sichuan University, Chengdu 610065)
  • Received:2009-02-18 Revised:2009-08-21 Online:2010-02-14 Published:2010-02-20

At first, relevant discussions on pyrolysis reaction rules of hydrocarbon fuels, including the sensitivity analysis of the specific reaction rule and the relative importance between these reaction rules, were presented. According to the 1-D representation rule of a chemical and the limited number of pyrolysis reaction rules, a program ReaxGen was developed for automatic generation of the detailed mechanisms for large hydrocarbons. Then, relevant thermochemical and kinetic databases were constructed. In addition, how to construct a detailed pyrolysis modeling of hydrocarbon fuels was discussed. Finally, the detailed pyrolysis kinetic model of n-heptane was constructed. The newly constructed mechanisms were modeled to obtain the product distribution and the conversion of the initial reactants, as well as the heat sink. The comparative discussions of the modeling results with those in literature have been made.

Key words: pyrolysis, detailed mechanisms, heat sink, endothermic hydrocarbon fuel