The Generation of a Reduced Mechanism for Flame Inhibition by Phosphorus Containing Compounds Based on Path Flux Analysis Method

doi:10.1016/S1004-9541(13)60480-2

Chinese Journal of Chemical Engineering ›› 2013, Vol. 21 ›› Issue (4): 357-365.DOI: 10.1016/S1004-9541(13)60480-2

• 催化、动力学与反应工程 • 上一篇下一篇

The Generation of a Reduced Mechanism for Flame Inhibition by Phosphorus Containing Compounds Based on Path Flux Analysis Method

李山岭, 蒋勇, 邱榕

University of Science and Technology of China, State Key Laboratory of Fire Science, Hefei 230026, China

收稿日期:2011-08-09 修回日期:2012-01-20 出版日期:2013-04-28 发布日期:2013-04-26
通讯作者: JIANG Yong
基金资助:
Supported by the National Natural Science Foundation of China (51176181), the National Basic Research Program of China (2012CB719704), and the Research Fund for the Doctoral Program of Higher Education (20123402110047).

The Generation of a Reduced Mechanism for Flame Inhibition by Phosphorus Containing Compounds Based on Path Flux Analysis Method

LI Shanling, JIANG Yong, QIU Rong

University of Science and Technology of China, State Key Laboratory of Fire Science, Hefei 230026, China

Received:2011-08-09 Revised:2012-01-20 Online:2013-04-28 Published:2013-04-26
Supported by:
Supported by the National Natural Science Foundation of China (51176181), the National Basic Research Program of China (2012CB719704), and the Research Fund for the Doctoral Program of Higher Education (20123402110047).

摘要/Abstract

摘要： In order to analyze the complex chemical kinetic mechanism systematically and find out the redundant species and reactions, a numerical platform for mechanism analysis and simplification is established basing on Path Flux Analysis (PFA). It is used to reduce a detailed mechanism for flame inhibited by phosphorus containing compounds, a reduced mechanism with 65 species and 335 reactions is obtained. The detailed and reduced mechanism are both used to calculate the freely-propagating premix C₃H₈/air flame with different dimethyl methylphosphonate doped over a wide range of equivalence ratios. The concentration distributions of free radicals and major species are compared, and the results under two different mechanisms agree well. The laminar flame speed obtained by the two mechanisms also matches well, with the maximum relative error introduces as a small value of 1.7%. On the basis of the reduced mechanism validation, the correlativity analysis is conducted between flame speed and free radical concentrations, which can provide information for target species selection in the further mechanism reduction. By analyzing the species and reactions fluxes, the species and reaction paths which contribute the flame inhibition significantly are determined.

关键词: mechanism reduction, path flux analysis, phosphorus containing compounds, flame inhibition

Abstract: In order to analyze the complex chemical kinetic mechanism systematically and find out the redundant species and reactions, a numerical platform for mechanism analysis and simplification is established basing on Path Flux Analysis (PFA). It is used to reduce a detailed mechanism for flame inhibited by phosphorus containing compounds, a reduced mechanism with 65 species and 335 reactions is obtained. The detailed and reduced mechanism are both used to calculate the freely-propagating premix C₃H₈/air flame with different dimethyl methylphosphonate doped over a wide range of equivalence ratios. The concentration distributions of free radicals and major species are compared, and the results under two different mechanisms agree well. The laminar flame speed obtained by the two mechanisms also matches well, with the maximum relative error introduces as a small value of 1.7%. On the basis of the reduced mechanism validation, the correlativity analysis is conducted between flame speed and free radical concentrations, which can provide information for target species selection in the further mechanism reduction. By analyzing the species and reactions fluxes, the species and reaction paths which contribute the flame inhibition significantly are determined.

Key words: mechanism reduction, path flux analysis, phosphorus containing compounds, flame inhibition

李山岭, 蒋勇, 邱榕. The Generation of a Reduced Mechanism for Flame Inhibition by Phosphorus Containing Compounds Based on Path Flux Analysis Method[J]. Chinese Journal of Chemical Engineering, 2013, 21(4): 357-365.

LI Shanling, JIANG Yong, QIU Rong . The Generation of a Reduced Mechanism for Flame Inhibition by Phosphorus Containing Compounds Based on Path Flux Analysis Method[J]. Chin.J.Chem.Eng., 2013, 21(4): 357-365.

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The Generation of a Reduced Mechanism for Flame Inhibition by Phosphorus Containing Compounds Based on Path Flux Analysis Method

The Generation of a Reduced Mechanism for Flame Inhibition by Phosphorus Containing Compounds Based on Path Flux Analysis Method

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