正癸烷着火及燃烧的化学动力学模型

引用本文: 姚通, 钟北京. 正癸烷着火及燃烧的化学动力学模型[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201211271 shu

Citation: YAO Tong, ZHONG Bei-Jing. Chemical Kinetic Model for Auto-Ignition and Combustion of n-Decane[J]. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB201211271 shu

正癸烷着火及燃烧的化学动力学模型

姚通 ,
钟北京

基金项目:
国家自然科学基金(51036004)资助项目 (51036004)

摘要:

构建了一个包含46组分和167反应的描述正癸烷着火与燃烧过程的化学反应动力学机理模型, 该机理是在通过路径分析和灵敏度分析对Peters 机理(118组分和527反应)进行较大程度简化的基础上, 对低温着火和火焰传播速度影响较大的部分基元反应进行修正和改进后得到的. 与文献给出的实验结果对比表明, 该机理不仅比现有的机理具有较少的组分数和基元反应数, 而且能够更准确地预测正癸烷低温和高温条件下的着火延迟时间和火焰传播速度. 该机理为进一步实现总包简化机理与计算流体力学(CFD)的耦合计算奠定了基础.

关键词:

English

Chemical Kinetic Model for Auto-Ignition and Combustion of n-Decane

YAO Tong ,
ZHONG Bei-Jing

1.
School of Aerospace, Tsinghua University, Beijing 100084, P. R. China
Received Date: 20 September 2012
Available Online: 14 January 2013
Fund Project:
国家自然科学基金(51036004)资助项目

Abstract:

A chemical kinetic model containing 46 species and 167 reactions was developed for the auto-ignition and combustion of n-decane. On the basis of a significant reduction of the mechanism proposed by Peters (118 species and 527 reactions)—where the reduction was achieved using reaction path analysis and a sensitivity analysis—the newly developed mechanism was obtained by correcting and improving some elementary reactions important for auto-ignition at lower temperatures and laminar flame speeds. When compared with experimental results, not only did the mechanism contain fewer species and reactions than other models, it could also predict the auto-ignition delay time at lower and higher temperatures and laminar flame speeds more precisely. The development of this model represents a significant step toward a global model that could be coupled with computational fluid dynamics.

Key words:

1. [1]
  
  (1) Dagaut, P.; Cathonnet, M. Prog. Energ. Combust. 2006, 32 (1),48. doi: 10.1016/j.pecs.2005.10.003
  (1) Dagaut, P.; Cathonnet, M. Prog. Energ. Combust. 2006, 32 (1),48. doi: 10.1016/j.pecs.2005.10.003
2. [2]
  (2) Dagaut, P.; Reuillon, M.; Boettner, J. C.; Cathonnet, M.Symposium (International) on Combustion 1994, 25 (1), 919.(2) Dagaut, P.; Reuillon, M.; Boettner, J. C.; Cathonnet, M.Symposium (International) on Combustion 1994, 25 (1), 919.
3. [3]
  (3) Wang, H. R.; Jin, J.;Wang, J. B.; Tan, N. X.; Li, X. Y. Chem. J. Chin. Univ. 2012, 33 (2), 341. [王慧汝, 金捷, 王静波, 谈宁馨, 李象远. 高等学校化学学报, 2012, 33 (2), 341.](3) Wang, H. R.; Jin, J.;Wang, J. B.; Tan, N. X.; Li, X. Y. Chem. J. Chin. Univ. 2012, 33 (2), 341. [王慧汝, 金捷, 王静波, 谈宁馨, 李象远. 高等学校化学学报, 2012, 33 (2), 341.]
4. [4]
  (4) Dagaut, P.; El Bakali, A.; Ristori, A. Fuel 2006, 85 (7–8), 944.(4) Dagaut, P.; El Bakali, A.; Ristori, A. Fuel 2006, 85 (7–8), 944.
5. [5]
  (5) Humer, S.; Frassoldati, A.; Granata, S.; Faravelli, T.; Ranzi, E.;Seiser, R.; Seshadri, K. Proc. Combust. Inst. 2007, 31 (1), 393.doi: 10.1016/j.proci.2006.08.008(5) Humer, S.; Frassoldati, A.; Granata, S.; Faravelli, T.; Ranzi, E.;Seiser, R.; Seshadri, K. Proc. Combust. Inst. 2007, 31 (1), 393.doi: 10.1016/j.proci.2006.08.008
6. [6]
  (6) Honnet, S.; Seshadri, K.; Niemann, U.; Peters, N. Proc. Combust. Inst. 2009, 32 (1), 485. doi: 10.1016/j.proci.2008.06.218(6) Honnet, S.; Seshadri, K.; Niemann, U.; Peters, N. Proc. Combust. Inst. 2009, 32 (1), 485. doi: 10.1016/j.proci.2008.06.218
7. [7]
  (7) Strelkova, M. I.; Kirillov, I. A.; Potapkin, B. V.; Safonov, A. A.;Sukhanov, L. P.; Umanskiy, S. Y.; Deminsky, M. A.; Dean, A. J.;Varatharajan, B.; Tentner, A. M. Combust. Sci. Technol. 2008,180 (10-11), 1788. doi: 10.1080/00102200802258379(7) Strelkova, M. I.; Kirillov, I. A.; Potapkin, B. V.; Safonov, A. A.;Sukhanov, L. P.; Umanskiy, S. Y.; Deminsky, M. A.; Dean, A. J.;Varatharajan, B.; Tentner, A. M. Combust. Sci. Technol. 2008,180 (10-11), 1788. doi: 10.1080/00102200802258379
8. [8]
  (8) Mawid, M.; Sekar, B. Development of a Detailed JP-8/Jet-AChemical Kinetic Mechanism for High Pressure Conditions inGas Turbine Combustors. In Combustion and Fuels; ASMETurbo. Expo. Barcelona, Spain, May 8-11, 2007.(8) Mawid, M.; Sekar, B. Development of a Detailed JP-8/Jet-AChemical Kinetic Mechanism for High Pressure Conditions inGas Turbine Combustors. In Combustion and Fuels; ASMETurbo. Expo. Barcelona, Spain, May 8-11, 2007.
9. [9]
  (9) Violi, A.; Yan, S.; Eddings, E. G.; Sarofim, A. F.; Granata, S.;Faravelli, T.; Ranzi, E. Combust. Sci. Technol. 2002, 174 (11-12), 399. doi: 10.1080/00102200215080(9) Violi, A.; Yan, S.; Eddings, E. G.; Sarofim, A. F.; Granata, S.;Faravelli, T.; Ranzi, E. Combust. Sci. Technol. 2002, 174 (11-12), 399. doi: 10.1080/00102200215080
10. [10]
  (10) Colket, M.; Edwards, T.;Williams, S.; Cernansky, N. P.; Miller,D. L.; E lfopoulos, F.; Lindstedt, P.; Seshadri, K.; Dryer, F. L.;Law, C. K. Development of an Experimental Database and Kinetic Models for Surrogate Jet Fuels, 45th AIAAAerospaceSciences Meeting and Exhibit, Reno, Nevada, January 8-11,2007; Paper No. AIAA 2007-770.(10) Colket, M.; Edwards, T.;Williams, S.; Cernansky, N. P.; Miller,D. L.; E lfopoulos, F.; Lindstedt, P.; Seshadri, K.; Dryer, F. L.;Law, C. K. Development of an Experimental Database and Kinetic Models for Surrogate Jet Fuels, 45th AIAAAerospaceSciences Meeting and Exhibit, Reno, Nevada, January 8-11,2007; Paper No. AIAA 2007-770.
11. [11]
  (11) Westbrook, C. K.; Pitz,W. J.; Herbinet, O.; Curran, H. J.; Silke,E. J. Combust. Flame 2009, 156 (1), 181.(11) Westbrook, C. K.; Pitz,W. J.; Herbinet, O.; Curran, H. J.; Silke,E. J. Combust. Flame 2009, 156 (1), 181.
12. [12]
  (12) Battin-Leclerc, F.; Fournet, R.; Glaude, P.; Judenherc, B.;Warth,V.; Côme, G.; Scacchi, G. Proc. Combust. Inst. 2000, 28 (2),1597. doi: 10.1016/S0082-0784(00)80557-3(12) Battin-Leclerc, F.; Fournet, R.; Glaude, P.; Judenherc, B.;Warth,V.; Côme, G.; Scacchi, G. Proc. Combust. Inst. 2000, 28 (2),1597. doi: 10.1016/S0082-0784(00)80557-3
13. [13]
  (13) Douté, C.; Delfau, J. L.; Vovelle, C. Combust. Sci. Technol.1997, 130 (1-6), 269. doi: 10.1080/00102209708935746(13) Douté, C.; Delfau, J. L.; Vovelle, C. Combust. Sci. Technol.1997, 130 (1-6), 269. doi: 10.1080/00102209708935746
14. [14]
  (14) Zeppieri, S. P.; Klotz, S. D.; Dryer, F. L. Proc. Combust. Inst.2000, 28 (2), 1587. doi: 10.1016/S0082-0784(00)80556-1(14) Zeppieri, S. P.; Klotz, S. D.; Dryer, F. L. Proc. Combust. Inst.2000, 28 (2), 1587. doi: 10.1016/S0082-0784(00)80556-1
15. [15]
  (15) Zhao, Z.W.; Li, J.; Kazakov, A.; Dryer, F. L.; Zeppieri, S. P.Combust. Sci. Technol. 2005, 177 (1), 89.(15) Zhao, Z.W.; Li, J.; Kazakov, A.; Dryer, F. L.; Zeppieri, S. P.Combust. Sci. Technol. 2005, 177 (1), 89.
16. [16]
  (16) Lindstedt, R.; Maurice, L. J. Propul. Power 2000, 16 (2), 187.doi: 10.2514/2.5582(16) Lindstedt, R.; Maurice, L. J. Propul. Power 2000, 16 (2), 187.doi: 10.2514/2.5582
17. [17]
  (17) Liu, J.W.; Xiong, S.W.; Ma, X. S.; Li, P.; Li, X. Y. J. Propul. Technol. 2012, 33 (1), 64. [刘建文, 熊生伟, 马雪松, 李萍,李象远. 推进技术, 2012, 33 (1), 64.](17) Liu, J.W.; Xiong, S.W.; Ma, X. S.; Li, P.; Li, X. Y. J. Propul. Technol. 2012, 33 (1), 64. [刘建文, 熊生伟, 马雪松, 李萍,李象远. 推进技术, 2012, 33 (1), 64.]
18. [18]
  (18) Bikas, G.; Peters, N. Combust. Flame 2001, 126 (1–2), 1456.(18) Bikas, G.; Peters, N. Combust. Flame 2001, 126 (1–2), 1456.
19. [19]
  (19) Honnet, S.; Seshadri, K.; Peters, N. Surrogate Fuel for Kerosene; http://www.itv.rwth-aachen.de/fileadmin/downloads/.(accessed Oct 27, 2011)(19) Honnet, S.; Seshadri, K.; Peters, N. Surrogate Fuel for Kerosene; http://www.itv.rwth-aachen.de/fileadmin/downloads/.(accessed Oct 27, 2011)
20. [20]
  (20) Zhukov, V. P.; Sechenov, V. A.; Starikovskii, A. Y. Combust. Flame 2008, 153(1-2), 130.(20) Zhukov, V. P.; Sechenov, V. A.; Starikovskii, A. Y. Combust. Flame 2008, 153(1-2), 130.
21. [21]
  (21) Pfahl, U.; Fieweger, K.; Adomeit, G. Proc. Combust. Inst. 1996,26, 781.(21) Pfahl, U.; Fieweger, K.; Adomeit, G. Proc. Combust. Inst. 1996,26, 781.
22. [22]
  (22) Kumar, K.; Sung, C. J. Combust. Flame 2007, 151 (1–2), 209.(22) Kumar, K.; Sung, C. J. Combust. Flame 2007, 151 (1–2), 209.
23. [23]
  (23) You, X.; E lfopoulos, F. N.;Wang, H. Proc. Combust. Inst.2009, 32 (1), 403. doi: 10.1016/j.proci.2008.06.041(23) You, X.; E lfopoulos, F. N.;Wang, H. Proc. Combust. Inst.2009, 32 (1), 403. doi: 10.1016/j.proci.2008.06.041
24. [24]
  (24) Ranzi, E.; Frassoldati, A.; Granata, S.; Faravelli, T. Ind. Eng. Chem. Res. 2005, 44, 5170.(24) Ranzi, E.; Frassoldati, A.; Granata, S.; Faravelli, T. Ind. Eng. Chem. Res. 2005, 44, 5170.
25. [25]
  (25) Nehse, M.;Warnatz, J.; Chevalier, C. Symposium (International) on Combustion 1996, 26, 773. doi: 10.1016/S0082-0784(96)80286-4(25) Nehse, M.;Warnatz, J.; Chevalier, C. Symposium (International) on Combustion 1996, 26, 773. doi: 10.1016/S0082-0784(96)80286-4
26. [26]
  (26) Bowman, C. T.; Hanson, R. K.; Davidson, D. F.; et al.GRI-MECH Home Page. http://www.me.berkeley.edu/gri_mech/releases.html (accessed May 20, 2011)(26) Bowman, C. T.; Hanson, R. K.; Davidson, D. F.; et al.GRI-MECH Home Page. http://www.me.berkeley.edu/gri_mech/releases.html (accessed May 20, 2011)
27. [27]
  (27) Kee, R. J.; Rupley, F. M.; Miller, J. A.; et al. CHEMKIN Release4.1; Reaction Design: San Die , CA, 2006.(27) Kee, R. J.; Rupley, F. M.; Miller, J. A.; et al. CHEMKIN Release4.1; Reaction Design: San Die , CA, 2006.
28. [28]
  (28) Ji, C.; Dames, E.;Wang, Y. L.;Wang, H.; E lfopoulos, F. N.Combust. Flame 2010, 157, 277. doi: 10.1016/j.combustflame.2009.06.011(28) Ji, C.; Dames, E.;Wang, Y. L.;Wang, H.; E lfopoulos, F. N.Combust. Flame 2010, 157, 277. doi: 10.1016/j.combustflame.2009.06.011
29. [29]
  (29) Kim, H. H.;Won, S. H.; Santner, J.; Chen, Z.; Ju, Y. Proc. Combust. Inst. in Press.
  (29) Kim, H. H.;Won, S. H.; Santner, J.; Chen, Z.; Ju, Y. Proc. Combust. Inst. in Press.

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沈阳化工大学材料科学与工程学院沈阳 110142

正癸烷着火及燃烧的化学动力学模型

English

Chemical Kinetic Model for Auto-Ignition and Combustion of n-Decane

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

正癸烷着火及燃烧的化学动力学模型

English

Chemical Kinetic Model for Auto-Ignition and Combustion of n-Decane

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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