Citation: LI Yan-Rong, PEI Yi-Qiang, QIN Jing, ZHANG Miao. A Reaction Mechanismof Polycyclic Aromatic Hydrocarbons for Gasoline Surrogate Fuels TRF[J]. Acta Physico-Chimica Sinica, ;2014, 30(6): 1017-1026. doi: 10.3866/PKU.WHXB201401251 shu

A Reaction Mechanismof Polycyclic Aromatic Hydrocarbons for Gasoline Surrogate Fuels TRF

1.
1 State Key Laboratory of Engines, Tianjin University, Tianjin 300072, P. R. China;
2 Internal Combustion Engine Research Institute, Tianjin University, Tianjin 300072, P. R. China

Received Date: 16 January 2014
Available Online: 2 April 2014
Fund Project:

A detailed reaction mechanism consisting of 287 species and 1569 reactions for gasoline surrogate fuels TRF (toluene reference fuels) with particular emphasis on the development of an accurate model for the formation of large polycyclic aromatic hydrocarbons (PAHs) has been researched and developed in this study. Four different types of reaction pathway for the growth of the PAHs were added to the new mechanism with the largest chemical species of this mechanism being pyrene (C₂₀H₁₂). Species, such as acetylene (C₂H₂), propargyl (C₃H₃), vinylacetylene (C₄H₄), and hydrocarbons with odd number of carbon atoms, such as cyclopentadienyl (C₅H₅) and indenyl (C₉H₇), played an important role in the formation and growth of PAH molecules, based on the analysis of PAH rate of production. This mechanism could be used to predict the ignition delay timing, mole fractions of several small important species, such as the PAH precursors C₂H₂ and C₃H₄, and mole fractions of the PAHs in the flames of the primary reference fuels (PRF) and TRF. Comparisons between the calculated and experimental results indicated the od predictability of this mechanism over a wide range of temperatures, pressures, and equivalence ratios. Results showthat this TRF mechanismcan be used to reliably predict the soot precursor PAHs.
- Gasoline surrogate fuels,
- Toluene,
- Primary reference fuel,
- Soot precursor,
- Polycyclic aromatic hydrocarbons,
- Chemical kinetic mechanism
1. [1]
  
  (1) Li, J.; ng, Y. F.; Li, W.; Chen, H. E.; Liu, J. Y.; Li, J. C.; Li, K.; Dou, H. L. Journal of Xi'an Jiaotong University 2010, 44 (7), 9. [李俊, 宫艳峰, 李伟, 陈海娥, 刘金玉,李金城, 李康, 窦慧莉.西安交通大学学报, 2010, 44 (7), 9.] doi: 10.7652/xjtuxb201401001
2. [2]
  (2) Gao, J. H.; Li, Y.; Gao, J. D.; Liu, S. X.; Qin, K. J. Journal of Jilin University (Engineering and Technology Edition) 2010, 40, 947. [高俊华,李淯,高继东, 刘双喜,秦孔建. 吉林大学学报(工学版), 2010, 40, 947.]
3. [3]
  (3) Pan, S. Z.; Song, C. L.; Pei, Y. Q.; Yuan, D.;Wu, W. L. Journal of Tianjin University (Science and Technology Edition) 2013, 7, 629. [潘锁柱, 宋崇林,裴毅强, 原达,吴威龙. 天津大学学报(自然科学与工程技术版), 2013, 7, 629.]
4. [4]
  (4) Wang, H.; Frenklach, M. Combust. Flame 1997, 110, 173. doi: 10.1016/S0010-2180(97)00068-0
5. [5]
  (5) Raj, A.; Prada, I. D. C.; Amer, A. A.; Chung, S. H. Combust. Flame 2012, 159, 500. doi: 10.1016/j.combustflame.2011.08.011
6. [6]
  (6) Andrae, J. C. G.; Head, R. A. Combust. Flame 2009, 156, 842. doi: 10.1016/j.combustflame.2008.10.002
7. [7]
  (7) Blanquart, G.; Pepiot-Desjardins, P.; Pitsch, H. Combust. Flame 2009, 156, 588. doi: 10.1016/j.combustflame.2008.12.007
8. [8]
  (8) Sakai, Y.; Miyoshi, A.; Koshi, M.; Pitz, W. J. Proc. Combust. Inst. 2009, 32, 411. doi: 10.1016/j.proci.2008.06.154
9. [9]
  (9) Andrae, J. C. G.; Brinck, T.; Kalghatgi, G. T. Combust. Flame 2008, 155, 696. doi: 10.1016/j.combustflame.2008.05.010
10. [10]
  (10) Marchal, C.; Delfau, J. L.; Vovelle, C.; Moréac, G.; Mounaim-Rousselle, C.; Mauss, F. Proc. Combust. Inst. 2009, 32, 753. doi: 10.1016/j.proci.2008.06.115
11. [11]
  (11) Zhang, L.; Cai, J.; Zhang, T.; Qi, F. Combust. Flame 2010, 157, 1686. doi: 10.1016/j.combustflame.2010.04.002
12. [12]
  (12) Sakai, Y.; Ozawa, H.; Ogura, T.; Miyoshi, A.; Koshi, M.; Pize, W. J. Effects of Toluene Addition to Primary Reference Fuel at High Temperature. In Powertrain&Fluid Systems, SAE Internal, Rosemont, lllinois, Oct. 29-Nov. 1, 2007.
13. [13]
  (13) Frenklach, M.; Wang, H. Proc. Combust. Inst. 2002, 29, 2307. doi: 10.1016/S1540-7489(02)80281-4
14. [14]
  (14) D′Anna, A.; Kent, J. H. Combust. Flame 2003, 132, 715. doi: 10.1016/S0010-2180(02)00522-9
15. [15]
  (15) McEnally, C. S.; Pfefferle, L. D.; Atakan, B.; Kohse-Hinghaus, K. Prog. Energy Combust. Sci. 2006, 32, 247. doi: 10.1016/j.pecs.2005.11.003
16. [16]
  (16) Moriarty, N. W.; Frenklach, M. Proc. Combust. Inst. 2000, 28, 2563. doi: 10.1016/S0082-0784(00)80673-6
17. [17]
  (17) Aguilera-Iparraguirre, A. J.; Klopper, W. J. Chem. Theory Comput. 2007, 3, 139. doi: 10.1021/ct600255u
18. [18]
  (18) Marinov, N. M.; Pitz, W. J.; Westbrook, C. K.; Castaldi, M. J.; Senkan, S. M. Combust. Sci. Technol. 1996, 116, 211.
19. [19]
  (19) Sharma, S.; Green, W. H. J. Phys. Chem. A 2009, 113, 8871. doi: 10.1021/jp900679t
20. [20]
  (20) Slavinskaya, N. A.; Frank, P. Combust. Flame 2009, 156, 1705. doi: 10.1016/j.combustflame.2009.04.013
21. [21]
  (21) Kee, R. J.; Rupley, F. M.; Miller, J. A.; Coltrin, M. E.; et al . CHEMKIN PRO, Release 15112; Reaction Design: San Die , 2011.
22. [22]
  (22) Fieweger, K.; Blumenthal, R.; Adomeit, G. Combust. Flame 1997, 109 (4), 599. doi: 10.1016/S0010-2180(97)00049-7
23. [23]
  (23) Shen, H. P. S.; Vanderover, J.; Oehlschlaeger, M. A. Proc. Combust. Inst. 2009, 32,165. doi: 10.1016/j.proci.2008.05.004
24. [24]
  (24) Gauthier, B. M.; Davidson, D. F.; Hanson, R. K. Combust. Flame 2004, 139, 300. doi: 10.1016/j.combustflame.2004.08.015
25. [25]
  (25) Vanhove, G.; Petit, G.; Minetti, R. Combust. Flame 2006, 145, 512. doi: 10.1016/j.combustflame.2006.01.002
26. [26]
  (26) Bakali, A. E.; Delfau, J. L.; Vovelle, C. Combust. Sci. Technol. 1998, 140, 69. doi: 10.1080/00102209808915768
27. [27]
  (27) Inal, F.; Senkan, S. M. Combust. Flame 2002, 132, 16.
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沈阳化工大学材料科学与工程学院沈阳 110142