Reduction of Ethylene Combustion Kinetic Mechanism

Journal of Propulsion Technology ›› 2015, Vol. 36 ›› Issue (1): 142-148.

• Material,Propellant and Fuel • Previous Articles Next Articles

Reduction of Ethylene Combustion Kinetic Mechanism

College of Chemical Engineering，Sichuan University，Chengdu 610065，China,School of Aeronautics & Astronautics，Chengdu 610065，China,College of Chemistry，Sichuan University，Chengdu 610065，China and College of Chemical Engineering，Sichuan University，Chengdu 610065，China

Published:2021-08-15

乙烯氧化动力学机理简化

刘爱科¹,李树豪²,王繁³,李象远¹

四川大学化学工程学院，四川成都 610065,四川大学空天科学与工程学院，四川成都 610065,四川大学化学学院，四川成都 610065,四川大学化学工程学院，四川成都 610065

作者简介:刘爱科 (1980—)，男，博士生，研究领域为航空燃料化学。
基金资助:
国家自然科学基金(20973118；91016002)。

Abstract

Abstract: Path flux analysis method and approximate trajectory optimization algorithm(ATOA)were applied to obtain skeletal mechanism of ethylene combustion. The results show that under the given auto-ignition error，ATOA can obtain skeletal mechanism with smaller size. Based on a detailed mechanism consisting of 70 species and 463 elementary reactions，a skeletal mechanism with 32 species and 194 elementary reactions was generated. This skeletal mechanism was validated，and the result was then compared with a previous mechanism based on direct relation graph method. The results show that the reduced model generated by this work has high fidelity and small size.

Key words: Mechanism reduction；Ethylene oxidation mechanism；Approximate trajectory optimization algorithm

摘要： 为获得可用于工程模拟的高精度乙烯简化机理，采用反应路径分析方法及近似轨迹优化算法(ATOA)对乙烯氧化机理进行了框架简化。简化结果表明，ATOA在给定的自点火误差条件下能获得更精简的框架机理。以包含70个物种、463个基元反应的乙烯氧化详细机理为基础，获得了包含32个物种、194个基元反应的框架机理。该机理与已报道的直接关系图法获得的框架机理对比验证表明，获得的框架机理更忠实于详细机理。该简化模型组分数量少、精度高。

关键词: 机理简化；乙烯氧化机理；近似轨迹优化算法

LIU Ai-ke¹,LI Shu-haO²,WANG Fan³,LI Xiang-yuan¹. Reduction of Ethylene Combustion Kinetic Mechanism[J]. Journal of Propulsion Technology, 2015, 36(1): 142-148.

刘爱科,李树豪,王繁,李象远. 乙烯氧化动力学机理简化[J]. 推进技术, 2015, 36(1): 142-148.

References

[1] 刘伟雄, 杨阳, 邵菊香, 等. 空气污染组分H2O和CO₂对乙烯燃烧性能的影响[J]. 物理化学学报, 2009(8): 1618-1622.
[2] Bhargava A, Westmoreland P R. Measured Flame Structure and Kinetics in a Fuel-Rich Ethylene Flame[J].Combustion and Flame, 1998, 113(3): 333-347.
[3] Lu T, Law C K.Toward Accommodating Realistic Fuel Chemistry in Large-Scale Computations[J]. Progress in Energy and Combustion Science, 2009, 35(2): 192-215.
[4] Marinov N M, Pitz W J, Westbrook C K, et al. Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Laminar Premixed n-Butane Flame[J]. Combustion and Flame, 1998, 114(1): 192-213.
[5] Qin Z, Lissianski V V, Yang H, et al. Combustion Chemistry of Propane: A Case Study of Detailed Reaction Mechanism Optimization[J]. Proceedings of the Combustion Institute, 2000, 28(2): 1663-1669.
[6] Carriere T, Westmoreland P R, Kazakov A, et al. Modeling Ethylene Combustion From Low to High Pressure[J]. Proceedings of the Combustion Institute,2002, 29(1): 1257-1266.
[7] ó Conaire M, Curran H J, Simmie J M, et al. A Comprehensive Modeling Study of Hydrogen Oxidation[J].International Journal of Chemical Kinetics, 2004, 36(11): 603-622.
[8] Hai Wang, Xiaoqing You, Ameya V Joshi, et al. USC Mech Version II.High-Temperature Combustion Reaction Model of H2/CO/C1-C4 Compounds[EB/OL]. http://ignis.usc.edu/USC_Mech_II.htm, 2007.
[9] Chen Z. Studies on the Initiation, Propagation, and Extinction of Premixed Flames[D]. USA: Princeton University, 2009.
[10] 钱炜祺, 杨顺华, 肖保国, 等. 碳氢燃料点火燃烧的简化化学反应动力学模型[J]. 力学学报, 2007, 39(1): 37-44.
[11] Prager J, Najm H N, Valorani M, et al. Skeletal Mechanism Generation with CSP and Validation for Premixed n-Heptane Flames[J]. Proceedings of the Combustion Institute, 2009, 32(1): 509-517.
[12] Lu T, Law C K.A Directed Relation Graph Method for Mechanism Reduction[J]. Proceedings of the Combustion Institute, 2005, 30(1): 1333-1341.
[13] Nagy T, Turányi T. Reduction of Very Large Reaction Mechanisms Using Methods Based on Simulation Error Minimization[J]. Combustion and Flame, 2009, 156(2): 417-428.
[14] Ren Z, Pope S B.Species Reconstruction Using Pre-Image Curves[J]. Proceedings of the Combustion Institute, 2005, 30(1): 1293-1300.
[15] Turányi T.Sensitivity Analysis of Complex Kinetic Systems.Tools and Applications[J]. Journal of Mathematical Chemistry, 1990, 5(3): 203-248.
[16] Tomlin A S, Pilling M J, Turányi T, et al. Mechanism Reduction for the Oscillatory Oxidation of Hydrogen: Sensitivity and Quasi-Steady-State Analyses[J]. Combustion and Flame, 1992, 91(2): 107-130.
[17] Whitehouse L E, Tomlin A S, Pilling M J. Systematic Reduction of Complex Tropospheric Chemical Mechanisms, Part I: Sensitivity and Time-Scale Analyses[J]. Atmospheric Chemistry and Physics, 2004, 4(7): 2025-2056.
[18] Vajda S, Valko P, Turányi T. Principal Component Analysis of Kinetic Models[J]. International Journal of Chemical Kinetics, 1985, 17(1): 55-81.
[19] Brown N J, Li G, Koszykowski M L. Mechanism Reduction Via Principal Component Analysis[J]. International Journal of Chemical Kinetics, 1997, 29(6): 393-414.
[20] Lu T, Ju Y, Law C K. Complex CSP for Chemistry Reduction and Analysis[J].Combustion and Flame, 2001, 126(1-2): 1445-1455.
[21] Massias A, Diamantis D, Mastorakos E, et al. An Algorithm for the Construction of Global Reduced Mechanisms with CSP Data[J]. Combustion and Flame, 1999, 117(4): 685-708.
[22] Pepiot-Desjardins P, Pitsch H. An Efficient Error-Propagation-Based Reduction Method for Large Chemical Kinetic Mechanisms[J]. Combustion and Flame, 2008, 154(1-2): 67-81.
[23] Lu T, Law C K. Strategies for Mechanism Reduction for Large Hydrocarbons: n-Heptane[J]. Combustion and Flame, 2008, 154(1-2): 153-163.
[24] Sun W, Chen Z, Gou X, et al. A Path Flux Analysis Method for the Reduction of Detailed Chemical Kinetic Mechanisms[J]. Combustion and Flame, 2010, 157(7): 1298-1307.
[25] 苟小龙, 王卫, 桂莹, 等. 一种多代路径通量分析化学机理简化方法[J]. 推进技术. 2012, 33(3): 412-417. (GOU Xiao-long, WANG Wei, GUI Ying, et al., Chemical Reaction Mechanism Reduction Method Using Paths Flux Analysis of Multi Generations[J]. Journal of Propulsion Technology, 2012, 33(3): 412-417.)
[26] Zsély I G, Nagy T, Simmie J M, et al. Reduction of a Detailed Kinetic Model for the Ignition of Methane/Propane Mixtures at Gas Turbine Conditions Using Simulation Error Minimization Methods[J]. Combustion and Flame, 2011, 158(8): 1469-1479.
[27] Zambon A C, Chelliah H K. Explicit Reduced Reaction Models for Ignition, Flame Propagation, and Extinction of C2H4/CH4/H2 and Air Systems[J]. Combustion and Flame, 2007, 150(1-2): 71-91.
[28] 刘建文, 熊生伟, 马雪松. 基于DRG和QSSA方法的煤油详细燃烧机理简化[J]. 推进技术.2011,32(4): 525-529.(LIU Jian-wen, XIONG Sheng-wei, MA Xue-song.Reduction of Kerosene Detailed Combustion Reaction Mechanism Based on DRG and QSSA[J]. Journal of Propulsion Technology, 2011, 32(4): 525-529.)
[29] Maas U, Pope S B. Simplifying Chemical Kinetics: Intrinsic Low-Dimensional Manifolds in Composition Space[J]. Combustion and Flame, 1992, 88(3-4): 239-264.
[30] Ren Z, Pope S B. The Use of Slow Manifolds in Reactive Flows[J].Combustion and Flame, 2006, 147(4): 243-261.
[31] Chen J Y, Tham Y F. Speedy Solution of Quasi-Steady-State Species by Combination of Fixed-Point Iteration and Matrix Inversion[J]. Combustion and Flame, 2008, 153(4): 634-646.
[32] 于浩, 陈正, 苟小龙. 乙烯氧化机理的简化[J].工程热物理学报, 2013, (2): 376-379.
[33] Luo Z, Yoo C S, Richardson E S, et al. Chemical Explosive Mode Analysis for a Turbulent Lifted Ethylene Jet Flame in Highly-Heated Coflow[J]. Combustion and Flame, 2012, 159(1): 265-274.
[34] Luo Z, Lu T, Liu J. A Reduced Mechanism for Ethylene/Methane Mixtures With Excessive NO Enrichment[J]. Combustion and Flame, 2011, 158(7): 1245-1254.
[35] Smith G P, Golden D M, Frenklach M. GRI-Mech 3.0.[EB/OL]. http://www.me.berkeley.edu/gri_mech/., 2013.
[36] Liu A-K, Wang F, Li X-Y. Approximate Trajectory Optimization Algorithm for Mechanism Reduction of n-Heptane Oxidation[C]. San Francisco: 35th International Symposium on Combustion, 2014.
[37] Lindberg B. Error Estimation and Iterative Improvement for Discretization Algorithms[J]. BIT Numerical Mathematics, 1980, 20(4): 486-500.
[38] Davenport A, Tsang E, Wang C J, et al. Genet: A Connectionist Architecture for Solving Constraint Satisfaction Problems by Iterative Improvement[C]. Seattle: Proceedings of the National Conference on Artificial Intelligence, 1994.
[39] Curran H J, Gaffuri P, Pitz W J, et al. A Comprehensive Modeling Study of Iso-Octane Oxidation[J].Combustion and Flame, 2002, 129(3): 253-280.
[40] Gou X, Sun W, Chen Z, et al. A Dynamic Multi-TimesCale Method for Combustion Modeling With Detailed and Reduced Chemical Kinetic Mechanisms[J]. Combustion and Flame, 2010, 157(6): 1111-1121.
[41] Ju Y. PFA Software Package[EB/OL].http://engine.princeton.edu/.
[42] Lutz A E, Kee R J, Miller J A. Senkin: A Fortran Program for Predicting Homogeneous Gas Phase Chemical Kinetics With Sensitivity Analysis[R]. SAND87-8248.
[43] Kee R J, Rupley F M, Miller J A. Chemkin-II: A Fortran Chemical Kinetics Package for the Analysis of Gas Phase Chemical Kinetics[R]. SAND89-8009B.
[44] Jomaas G, Zheng X L, Zhu D L, et al. Experimental Determination of Counterflow Ignition Temperatures and Laminar Flame Speeds of C2-C3 Hydrocarbons at Atmospheric and Elevated Pressures[J]. Proceedings of the Combustion Institute, 2005, 30(1): 193-200.(编辑:朱立影)　　　　　　　　　　　　　*　收稿日期:2014-01-09；修订日期:2014-03-05。基金项目:国家自然科学基金(20973118；91016002)。作者简介:刘爱科 (1980—),男,博士生,研究领域为航空燃料化学。E-mail: cwnu@qq.com

Reduction of Ethylene Combustion Kinetic Mechanism

乙烯氧化动力学机理简化

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 0

Recommended Articles

Metrics

Comments