物理化学学报 >> 2011, Vol. 27 >> Issue (12): 2755-2761.doi: 10.3866/PKU.WHXB20112755

热力学,动力学和结构化学 上一篇    下一篇

正十二烷高温燃烧机理的构建及模拟

华晓筱1, 王静波1, 王全德2, 谈宁馨1, 李象远1   

  1. 1. 四川大学化学工程学院, 成都 610065;
    2. 四川大学化学学院, 成都 610064
  • 收稿日期:2011-06-17 修回日期:2011-09-27 发布日期:2011-11-25
  • 通讯作者: 谈宁馨 E-mail:tanningxin@scu.edu.cn
  • 基金资助:

    国家自然科学基金(91016002)资助项目

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).

摘要: 基于燃料燃烧反应机理的计算机自动生成方法, 构建了正十二烷高温燃烧的详细反应机理; 分别采用物质产率分析和反应路径流量分析方法对详细机理进行简化, 得到包含202个物种、738步反应的半详细机理和53个物种、228步反应的骨架机理; 对正十二烷点火延时、高温裂解以及层流火焰速度的模拟结果表明半详细机理和骨架机理具有很高的模拟精度, 在工程计算流体力学仿真设计中有很好的应用前景. 最后分析了正十二烷高温燃烧的反应路径, 并对点火延时做了敏感度分析, 考查了机理中的关键反应.

关键词: 正十二烷, 燃烧机理, 机理简化, 化学动力学模拟

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