物理化学学报 >> 2009, Vol. 25 >> Issue (05): 1019-1025.doi: 10.3866/PKU.WHXB20090426

研究论文 上一篇    下一篇

基于直接关系图法的碳氢燃料复杂化学机理简化

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
  • 收稿日期:2008-11-07 修回日期:2009-01-12 发布日期:2009-05-04
  • 通讯作者: 邱榕 E-mail:rqh@ustc.edu.cn

Reduction of Large Kinetic Mechanisms of Hydrocarbon Fuels with Directed Relation Graph

JIANG Yong, QIU Rong   

  1. State Key Laboratory of Fire Science, University of Science and Technology of China, Hefei 230026, P. R. China
  • Received:2008-11-07 Revised:2009-01-12 Published:2009-05-04
  • Contact: QIU Rong E-mail:rqh@ustc.edu.cn

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摘要： 采用直接关系图(DRG)法, 针对碳氢类氧化反应详细机理, 进行了不同指定精度水平的甲烷框架化学机理简化研究. 通过DRG可以发现, 机理中存在强烈耦合的组分组, 在框架机理中, 这些组分组或同时保持或集体去除. 研究表明, 给定阈值着为0.01的框架机理仅包含182个反应、涉及27种组分, 虽然给定阈值的精度并不高, 但所得框架机理和原详细机理关于火焰结构的计算结果吻合很好. 本研究发现, 开始组分仅给定燃料物质是不够的, 当开始组分仅给定燃料物质, 则阈值着需很小, 形成的框架机理较大, 否则计算误差不可接受, 而开始组分给定燃料和氧化剂(或N2)物质, 阈值着可以取得较大, 形成的框架机理尺度可以较小, 而火焰模拟的精度仍很高.

关键词: 化学动力学简化, 框架化学机理, 直接关系图

Abstract: The directed relation graph (DRG) method was used to reduce a detailed reaction mechanismto a skeletal mechanism for methane with specified accuracy. Strongly coupled species groups were observed in the reduction process, hence facilitating the identification of candidate skeletal mechanisms by eliminating or retaining the strongly coupled species in groups. The skeletal mechanism with an identified threshold value of 0.01 for methane oxidation and consisting of 27 species and 182 reactions was found to mimic the performance of the detailed mechanism with a high level of reliability. In this study, we found that the starting set could not simply consist of a single species such as the fuel otherwise the threshold value would need to be smaller and the created skeletal mechanism would have been larger. It simulates the flame structure well using the created skeletal mechanism in which the starting set of species consists of the fuel and oxidizer (or N2) even with the larger threshold value.

Key words: Chemical kinetics reduction, Skeletal chemistry mechanism, Directed relation graph