物理化学学报 >> 2012, Vol. 28 >> Issue (11): 25362536-2542..doi: 10.3866/PKU.WHXB201208201

热力学,动力学和结构化学 上一篇    下一篇

正十二烷高温燃烧详细化学动力学机理的系统简化

方亚梅1, 王全德1, 王繁1, 李象远2   

  1. 1 四川大学化学学院, 成都 610064;
    2 四川大学化学工程学院, 成都 610065
  • 收稿日期:2012-06-13 修回日期:2012-08-20 发布日期:2012-10-17
  • 通讯作者: 王繁, 李象远 E-mail:wangf@scu.edu.cn; lixy@scu.edu.cn
  • 基金资助:

    国家自然科学基金(91016002, 91116001/A0204)资助项目

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).

摘要:

采用详细化学反应动力学机理的系统简化方法, 以典型航空燃料的替代组分正十二烷为研究对象, 开展了正十二烷高温燃烧化学动力学机理的系统简化. 首先采用多步直接关系图法(DRG)和基于计算奇异值摄动法(CSP)重要性指标的反应移除方法对由1279个组分, 5056个基元反应组成的正十二烷燃烧详细机理进行框架简化, 得到了包含59 个组分, 222 个基元反应的框架机理; 进一步采用CSP对框架机理进行时间尺度分析, 选出了10个准稳态物种, 采用准稳态近似方法(QSSA)构建了包含49个组分的全局简化机理. 计算结果表明, 在较宽的参数范围内, 框架机理和全局简化机理均能够重现正十二烷详细机理在高温燃烧的点火延迟时间、熄火以及物种浓度分布等方面的模拟结果.

关键词: 正十二烷, 详细反应动力学机理, 机理简化, 直接关系图, 计算奇异值摄动法, 准稳态近似

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