Citation: WEN Fei, ZHONG Bei-Jing. Skeletal Mechanism Generation Based on Eigenvalue Analysis Method[J]. Acta Physico-Chimica Sinica, ;2012, 28(06): 1306-1312. doi: 10.3866/PKU.WHXB201204012 shu

Skeletal Mechanism Generation Based on Eigenvalue Analysis Method

WEN Fei ,
ZHONG Bei-Jing

1.
School of Aerospace, Tsinghua University, Beijing 100084, P. R. China

Received Date: 22 November 2011
Available Online: 1 April 2012
Fund Project: 国家自然科学基金(51036004)资助项目 (51036004)

A new eigenvalue analysis-based method is presented for the construction of skeletal reduced mechanisms from complex chemical reaction mechanisms. A reduced mechanism of 21 species and 83 elementary reactions for methane-air combustion was generated from detailed mechanism GRI1.2. The ignition delay time, obtained for different values of equivalence ratio, initial temperature and pressure on the basis of this reduced mechanism, were compared with those based on the detailed mechanism GRI1.2, and another skeletal mechanism DRM19. The reduced mechanism agreed favorably with the detailed model, and performed more accurately than DRM19. Two reduced mechanisms, the first involving 120 reactions among 26 species, the second, 140 reactions among 30 species, were also generated from GRI3.0. They were tested by means of premixed laminar flame calculations. The method very accurately predicted speed of flame propagation and key species concentration and even NO concentration distribution in methane combustion.
- Chemical mechanism reduce,
- Skeletal mechanism,
- Eigenvalue analysis,
- Methane,
- Ignition delay time,
- Flame propagation speed
1. [1]
  (1) Bykov, V.; Maas, U. Proc. Combust. Inst. 2007, 31(1), 465.
2. [2]
  (2)Xu, X.G.; Xu, M.H.; Qiao, Y. Coal Conversion. 2004, 27(4), 1.[徐晓光,徐明厚,乔瑜. 煤炭转化, 2004, 27(4), 1.]
3. [3]
  (3)Dunker, A.M. Int. J. Chem. Phys. 1984, 81, 2385.
4. [4]
  (4) Turanyi T.; Berces T.; Vajda S. Int. J. Chem. Kinet. 1989, 21,83. doi: 10.1002/kin.550210203
5. [5]
  (5)Turanyi, T. New J. Chem. 1990, 14, 795.
6. [6]
  (6) Tomlin, A.S.; Pilling, M.J.; Turanyi, T.; Merkin, J.H.; Brindley, J. Combust. Flame 1992, 91(2),107.
7. [7]
  (7) Vajda, S.; Valko, P.; Tur′anyi, T. Int. J. Chem. Kinet. 1985, 17, 55. doi: 10.1002/kin.550170107
8. [8]
  (8) kulakrishnan, P.; Lawrence, A.D.; McLellan, P.J.; Grandmaison, E.W.; Comput. Chem. Eng. 2006, 30, 1093. doi: 10.1016/j.compchemeng.2006.02.007
9. [9]
  (9) Lu, T. F.; Law, C. K. Int. J. Chem. Kinet. 2005, 30, 1333.
10. [10]
  (10) Jang, Y.; Qiu, R. Acta Phys. -Chim. Sin. 2009 25(5), 1019. [蒋勇,邱榕.物理化学学报,2009, 25(5), 1019.]
11. [11]
  (11) Massias, A.; Diamantis, D.; Mastorakos, E.; ussis, D.A. Combust. Flame. 1999,117 , 685. doi: 10.1016/S0010-2180(98)00132-1
12. [12]
  (12) Massis, A.; Diamantis, D.; Mastorakos, E., ussis, D.A. Combust. Theory Model. 1999,3, 233. doi: 10.1088/1364-7830/3/2/002
13. [13]
  (13) Lu, T.F.; Ju, Y.; Law, C.K.; Combust. Flame. 2001,126, 1445. doi: 10.1016/S0010-2180(01)00252-8
14. [14]
  (14) Xiao, B.G.; Qian, W.Q.; Yang, S.H.; Le, J.L. Journal of propulsion technology.2006,27 (2),101. [肖保国, 钱炜祺, 杨顺华, 乐嘉陵.推进技术,2006,27 (2),101]
15. [15]
  (15) Mass, U.; Pope, S. B. Combust. Flame.,1992, 88, 239. doi: 10.1016/0010-2180(92)90034-M
16. [16]
  (16)Massias, A.; Diamantis, D.; Mastorakos, E.; ussis, D A. Combust. Flame.,1999, 117, 685.
17. [17]
  (17) Lam, S. H. Combust. Sci. Technol. 1993, 89, 375. doi: 10.1080/00102209308924120
18. [18]
  (18) Lam, S. H. ; ussis, D. A. Int. J. Chem. Kinet. 1994, 26, 461. doi: 10.1002/kin.550260408
19. [19]
  (19) Liu, J.W.; Xiong, S.W.; Ma, X.S.; Journal of propulsion technology. 2011,32 (4),525.[刘建文, 熊生伟,马雪松.推进技术,2011,32 (4),525.]
20. [20]
  (20) Smith, G.P.; lden, D.M.; Frenklach, M.; Moriarty, N.W.;Eiteneer, B.; ldenberg,M.;Bowman,C.T.; Hanson, R.K.;Song, S.;Gardiner, W.C.; Lissianski, V. V.;Qin, Z. GRI-Mech Home Page. http://www.me.berkeley.edu/grimech. (accessed Nov 25, 2009).
21. [21]
  (21)Andrei, K. ; Michael, F. Reduced Reaction Sets based on GRI-Mech 1.2. http://www.me.berkeley.edu/drm/(accessed Nov 25, 2009).
22. [22]
  (22) Seery, D.J.; Bowman, C.T. Combust. Flame 1970, 14,37.
23. [23]
  (23) Yasuhiro O.; Hideaki K. JSME Int J., Ser. B 2005, 48 (3), 603
24. [24]
  (24) Vagelopoulos, C.M.; E lfopoulos, F.N.; Law, C.K. Proc. Combust. Inst. 1994, 25,1341.
25. [25]
  (25) Hassan, M.I.; Aung, K.T.; Faeth, G.M. Combust. Flame 1998, 115, 539. doi: 10.1016/S0010-2180(98)00025-X
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