碳氢燃料燃烧机理的自动简化

doi:10.7503/cjcu20150126

摘要/Abstract

摘要：

采用自行开发的碳氢燃料燃烧详细机理自动简化程序ReaxRed分别对包含257个物种和874步反应的RP-3航空煤油替代模型以及包含1389个物种和5935步反应的汽油混合替代模型进行机理自动简化. 对RP-3替代模型, 分别得到78个物种框架机理和61个物种全局简化机理, 在较宽的参数范围内重现RP-3详细机理在点火延迟时间、熄火以及物种浓度分布等方面的模拟结果; 通过强制敏感度及物种产率分析进一步说明了简化机理的合理性. 对汽油混合替代模型, 得到包含266个物种框架机理在较宽范围内重现单组分、两组分及多组分混合的点火延迟时间的模拟结果, 并通过元素流动分析阐明了4种单组分燃料的燃烧路径. 框架机理保留了详细机理的层级结构以及全局信息, 更易于系统分析汽油的燃烧过程.

关键词: 碳氢燃料燃烧, 自动简化方法, 框架机理

Abstract:

An automatic mechanism reduction program, ReaxRed for combustion of hydrocarbon fuels was introduced. Six mechanism reductions methods are implemented in this program and generation of reduced mechanisms well was verification of them can be carried out automatically with high efficiency. ReaxRed thus serves as a good computing tool for reduction of detailed mechanisms for combustion of hydrocarbon fuels. ReaxRed was applied to reduction of detailed mechanisms for a RP-3 aviation kerosene surrogate model with 257 species and 874 reactions, and for a gasoline mixed surrogate which consists of 1389 species and 5935 reactions, respectively. A skeletal mechanism containing 78 species and a global reduced mechanism with 61 species were achieved from the RP-3 surrogate model. Both the skeletal mechanism and the global reduced mechanism reproduces combustion characteristics of the detailed mechanism such as the ignition delay, extinction, and distribution of species concentration over a wide range of simulation conditions. Reliability of reduced mechanism is further verified through brute-force sensitivity analysis and rate-of-production analysis. A skeletal mechanism with 266 species from gasoline mixed surrogate model can recover simulated results on ignition delay time of one-component, two-component as well as multicomponent mixtures in a wider range of conditions. Furthermore, combustion paths based on time-integrated element flux analysis for the four sing-component fuels in the surrogate model can also be reproduced by the skeletal mechanism. The result shows that the achieved skeletal mechanism retains detailed mechanism’s hierarchical structure and globe information. Combustion process of gasoline can be analyzed systematically and more easily based on the obtained skeletal mechanism.

Key words: Hydrocarbon fuel combustion, Automation reduction method, Skeletal mechanism

中图分类号:

O643

TrendMD:

李树豪, 刘建文, 李瑞, 王繁, 谈宁馨, 李象远. 碳氢燃料燃烧机理的自动简化. 高等学校化学学报, 2015, 36(8): 1576.

LI Shuhao, LIU Jianwen, LI Rui, WANG Fan, TAN Ningxin, LI Xiangyuan. Automatic Chemistry Mechanism Reduction on Hydrocarbon Fuel Combustion^†. Chem. J. Chinese Universities, 2015, 36(8): 1576.

图/表 10

Fig.1 Flowchart of ReaxRed

Fig.2 Number of species in skeletal mechanism with different reduction methods versus averaged error of predicted auto-ignition delay for the RP-3 surrogate model

Fig.3 Species profiles in auto-ignition simulation from the detailed mechanism, skeletal mechanism and 61-species reduced mechanism (A) a. n-C12H26, b. C9H18, c. PhC3H7; (B) a. O2, b. H2O, c. CO2;(C) a. ϕ=0.2, b. ϕ=1.0, c. ϕ=2.0.

Fig.4 Temperature profiles of PSR at different residence time and various equivalence ratios at 1.0×105 Pa for RP-3 surrogate model with detailed mechanism, skeletal mechanism and 61-species reduced mechanism

Fig.5 Results of brute-force sensitivity analysis on RP-3 surrogate modelReactions: 1. H+O2=O+OH; 2.CH3+HO2=CH3O+OH; 3.C4H6+H=C2H4+C2H3; 4. C2H3+O2=CH2CHO+O; 5. aC3H5+HO2=OH+C2H3+HCHO; 6. C2H4+OH=C2H3+H2O; 7. 2OH(+M)=H2O2(+M); 8. C2H4+O=C2H3+OH; 9. C2H4+H(+M)=C2H5(+M); 10.C3H6+H=aC3H5+H2; 11. C3H6+OH=aC3H5+H2O; 12. OH+HO2=H2O+O2; 13. H2+O2=HO2+H; 14. 2CH3(+M)=C2H6(+M); 15. 2HO2=O2+H2O2; 16. aC3H5+H(+M)=C3H6(+M); 17. C2H3+O2=CHO+HCHO. aC3H5 means allyl radical.

Fig.6 Number of species in skeletal mechanism with different reduction methods versus averaged error of predicted auto-ignition delay for the gasoline mixed surrogate model

Fig.7 Time-integrated element flux analysis of iso-octane in constant pressure auto-ignition processes with equivalence ratio of 1.0 and pressure of 5.0×105 PaThe upper and lower values are the percentages of the conversions at initial temperatures of 700, 1000 and 1200 K, respectively. The first and second data are percentages of conversation corresponding to the detailed mechanism and skeletal mechanism.

Fig.8 Time-integrated element flux analysis of n-heptane in constant pressure auto-ignition processes with equivalence ratio of 1.0 and pressure of 5.0×105 PaThe upper and lower values are the percentages of the conversions at initial temperatures of 700, 1000 and 1200 K, respectively. The first and second data are percentages of conversation corresponding to the detailed mechanism and skeletal mechanism.

Fig.9 Time-integrated element flux analysis of 1-hexene in constant pressure auto-ignition processes with equivalence ratio of 1.0 and pressure of 5.0×105 PaThe upper and lower values are the percentages of the conversions at initial temperatures of 700, 1000 and 1200 K, respectively. The first and second data are percentages of conversation corresponding to the detailed mechanism and skeletal mechanism.

Fig.10 Time-integrated element flux analysis of toluene in constant pressure auto-ignition processes with equivalence ratio of 1.0 and pressure of 5.0×105 PaThe upper and lower values are the percentages of the conversions at initial temperatures of 1000 and 1200 K, respectively. The first and second data are percentages of conversation corresponding to the detailed mechanism and skeletal mechanism.

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