Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (05): 403-412. Previous Articles     Next Articles

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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

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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