化学学报 ›› 2010, Vol. 68 ›› Issue (05): 403-412. 上一篇    下一篇

研究论文

复杂化学机理简化的关联水平法

蒋勇*,邱榕   

  1. (中国科学技术大学火灾科学国家重点实验室 合肥 230026)
  • 投稿日期:2009-07-07 修回日期:2009-09-25 发布日期:2010-03-14
  • 通讯作者: 邱榕 E-mail:rqh@ustc.edu.cn

A Level of Connection Method for Mechanism Reduction of Complex Chemistry

Jiang Yong* Qiu Rong   

  1. (State Key Laboratory of Fire Science, University of Science and Technology of China, Hefei 230026)
  • Received:2009-07-07 Revised:2009-09-25 Published:2010-03-14
  • Contact: Rong QIU E-mail:rqh@ustc.edu.cn

提出一种组分简化的新方法——关联水平法LOC, 根据LOC算法, 简化机理的构建由任一指定的组分集开始, 采用其它组分对指定组分集生成速率的正规化贡献和正规化Jacobian相结合的方式进行分析, 查明与指定组分集强烈关联的组分集合. 采用LOC法, 对一包含635个基元反应、涉及116种组分的乙烯详细机理进行了简化研究, 构筑了46组分274个基元反应的框架机理、以及21组分14步总包反应的简化机理, 针对预混火焰结构的模拟表明, 构建的框架机理和总包简化机理与详细机理的计算结果具有很好的一致性.

关键词: 简化机理, 敏感性分析, 直接关系图法, 关联水平法

A new species reduction method called the Level of Connection (LOC) was proposed and demonstrated. According to the LOC algorithm, a mechanism building procedure was started from the specified "interesting sets" of species. Strongly connected sets of species was identified on the basis of the normalized contribution of one species to the production rates of the sets of species and the normalized Jacobian. The demonstration was performed for a detailed ethylene oxidation mechanism consisting of 116 species and 635 elementary reactions, resulting in a specific skeletal mechanism consisting of 46 species and 274 elementary reactions, and a specific reduced mechanism consisting of 21 species and 14 global reactions. Calculations for a premixed flame structure using either the skeletal mechanism or the reduced mechanism show very close agreement with those obtained by using the detailed mechanism.

Key words: reduced mechanism, sensitivity analysis, directed relation graph, level of connection

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