Automatic Chemistry Mechanism Reduction on Hydrocarbon Fuel Combustion†

doi:10.7503/cjcu20150126

Abstract

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

CLC Number:

O643

TrendMD:

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

Figures/Tables 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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