Citation: PEI Yi-Qiang, ZHENG Zhao-Lei, ZHANG Bo. Chemical Kinetic Model Development of Biodiesel Surrogate Fuel and Reaction Path Analysis[J]. Acta Physico-Chimica Sinica, ;2014, 30(2): 217-226. doi: 10.3866/PKU.WHXB201312102 shu

Chemical Kinetic Model Development of Biodiesel Surrogate Fuel and Reaction Path Analysis

1.
1 State Key Laboratory of Engines, Tianjin University, Tianjin 300072, P. R. China;
2 Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, Chongqing University, Chongqing 400044, P. R. China

Received Date: 18 September 2013
Available Online: 10 December 2013
Fund Project: 国家自然科学基金(51006128)资助项目 (51006128)

In the present study, methyl decanoate (C₁₁H₂₂O₂) and n-heptane (nC₇H₁₆) were selected as a surrogate of biodiesel fuel. The molar ratio of the two constituents was determined to be 1:1, based on a comparison of the relative molecular weights, low heat values, and oxygen contents of the surrogate fuel and real biodiesel fuel. Furthermore, a chemical kinetic model including 691 species and 3226 elementary reactions of this biodiesel surrogate fuel was developed. The ignition delay times from experiments and calculations, under shock tube conditions, were compared; the computational results agree well with the experimental results. Comparisons of the in-cylinder pressure and main emissions under the engine conditions showed that the in-cylinder pressure calculated using this model agrees very well with the experimental result, and the trends in variations in the amounts of CO, unburned hydrocarbons, and NO_x emissions calculated using this model are also close to the experimental results. In addition, the lowtemperature reaction kinetics was analyzed in this study. The results show that the main products of methyl decanoate H- abstraction are MD2J and MDMJ. Besides the oxygen addition reaction, the main consumption paths of MD2J include reaction with C₇H₁₅O₂-3 (the product of the first oxygen addition of C₇H₁₅-1), decomposition to MP2D, and H-abstraction by O₂ forming MD2D. The main consumption paths of MDMJ are conversion to its isomers, MD2J and MD3J.
- Biodiesel,
- Surrogate fuel,
- Kinetics,
- Ignition delay,
- Lowtemperature reaction
1. [1]
  
  (1) Yao, G. X.; Wang, J. M. Sino-Global Energy 2010, 15 (9), 23.[姚国欣,王建明.中外能源, 2010, 15 (9), 23.]
2. [2]
  (2) Zhang, S. W. Chemical Industry 2007, 25 (9), 5. [张泗文. 化学工业, 2007, 25 (9), 5.]
3. [3]
  (3) Szybist, J. P.; Song, J. H.; Alam, M. Fuel Process. Technol.2007, 88 (7), 679. doi: 10.1016/j.fuproc.2006.12.008
4. [4]
  (4) Lee, C. S.; Park, S. W.; Kwon, S. L. Energy Fuels 2005, 19 (5),2201. doi: 10.1021/ef050026h
5. [5]
  (5) Gaurav, K.; Srivastava, R.; Singh, R. Int. J. Green Energy 2013,10 (8), 775. doi: 10.1080/15435075.2012.726673
6. [6]
  (6) Lü, X. C.; Ma, J. J.; Ji, L. B.; Huang, Z. Combust. Sci. Technol.2009, 15 (3), 203. [吕兴才,马骏骏, 吉丽斌,黄震.燃烧科学与技术, 2009, 15 (3), 203.]
7. [7]
  (7) Komninos, N. P.; Rakopoulos, C. D. Renew. Sust. Energ. Rev.2012, 16 (3), 1588. doi: 10.1016/j.rser.2011.11.026
8. [8]
  (8) Mancaruso, E.; Vaglieco, B. M. Exp. Therm. Fluid Sci. 2010, 34 (3), 346. doi: 10.1016/j.expthermflusci.2009.10.010
9. [9]
  (9) Zhang, Q. F.; Zheng, Z. L.; He, Z. W.; Wang, Y. Acta Phys. -Chim. Sin. 2011, 27 (3), 530. [张庆峰, 郑朝蕾, 何祖威,王迎.物理化学学报, 2011, 27 (3), 530.] doi: 10.3866/PKU.WHXB20110334
10. [10]
  (10) Szybist, J. P.; McFarlane, J.; Bunting, B. G. SAE Tech. Pap. Ser.2007, 2007-01-4010.
11. [11]
  (11) Valeri, I. G.; Yang, J. F. Biotechnol. Adv. 2009, 27 (5), 641. doi: 10.1016/j.biotechadv.2009.04.024
12. [12]
  (12) Fisher, E. M.; Pitz, W. J.; Curran, H. J.; Westbrook, C. K. Proc. Combust. Inst. 2000, 2 (28), 1579.
13. [13]
  (13) Herbinet, O.; William, J. P.; Charles, K. W. Combust. Flame2008, 154 (3), 507. doi: 10.1016/j.combustflame.2008.03.003
14. [14]
  (14) Diévart, P.; Won, S. H.; Dooley, S.; Dryer, F. L.; Ju, Y. G.Combust. Flame 2012, 159, 1793. doi: 10.1016/j.combustflame.2012.01.002
15. [15]
  (15) Hakka, M. H.; Glaude, P. A.; Herbinet, O.; Battin-Leclerc, F.Combust. Flame 2009, 156, 2129. doi: 10.1016/j.combustflame.2009.06.003
16. [16]
  (16) Brakora, J. L.; Ra, Y.; Reitz, R. D.; McFarlane, J.; Daw, C. S.SAE Tech. Pap. Ser. 2008, 2008-01-1378.
17. [17]
  (17) Herbinet, O.; Pitz, W. J.; Westbrook, C. K. Combust. Flame2010, 157, 893. doi: 10.1016/j.combustflame.2009.10.013
18. [18]
  (18) Sarathy, S. M.; Thomson, M. J.; Pitz, W. J.; Lu, T. Proc. Combust. Inst. 2011, 33, 399. doi: 10.1016/j.proci.2010.06.058
19. [19]
  (19) Patel, A.; Kong, S. C.; Reitz, R. D. SAE Tech. Pap. Ser. 2004,2004-01-0558.
20. [20]
  (20) Hori, M.; Matsunaga, N.; Marinov, N. M.; Pitz, W.; Westbrook,C. Proc. Combust. Inst. 1998, 27, 389.
21. [21]
  (21) Kee, R. J.; Rupley, F. M.; Miller, J. A.; Coltrin, M. E.; Grcar, J.F.; Meeks, E.; Moffat, H. K.; Lutz, A. E.; Dixon-Lewis, G.;Smooke, M. D.; Warnatz, J.; Evans, G. H.; Larson, R. S.;Mitchell, R. E.; Petzold, L. R.; Reynolds, W. C.; Caracotsios,M.; Stewart, W. E.; Glarborg, P.; Wang, C.; McLellan, C. L.;Adigun, O.; Houf, W. G.; Chou, C. P.; Miller, S. F.; Ho, P.;Young, P. D.; Young, D. J.; Hodgson, D. W.; Petrova, M. V.;Puduppakkam, K. V. CHEMKIN Release 4.1; Reaction Design:San Die , CA. 2006
22. [22]
  (22) Hernandez, J. J.; Serrano, C.; Perez, J. Energ Fuel 2006, 20,532. doi: 10.1021/ef058025c
23. [23]
  (23) Nicolas, G. J. The Rate-controlled Constrained-EquilibriumModeling of C1-C2/O2/diluent Mixtures. Ph. D. Dissertation,Northeastern University, Boston, 2012.
24. [24]
  (24) Hernandez, J. J.; Sanz-Argent, J.; Carot, J. M.; Jabaloyes, J. M.Int. J. Engine Res. 2010, 11, 199. doi: 10.1243/14680874JER06209
25. [25]
  (25) Andrae, J. C. G.; Brinck, T.; Kalghatgi, G. T. Combust. Flame2008, 155, 696. doi: 10.1016/j.combustflame.2008.05.010
26. [26]
  (26) Andrae, J. C. G. Fuel 2013, 107, 740. doi: 10.1016/j.fuel.2013.01.070
27. [27]
  (27) Gustavsson, J.; lovitchev, V. I. SAE Tech. Pap. Ser. 2003,2003-01-1848.
28. [28]
  (28) Ciezki, H. K.; Adomeit, G. Combust. Flame 1993, 93 (4), 421.doi: 10.1016/0010-2180(93)90142-P
29. [29]
  (29) Wang, W. J.; Oehlschlaeger, M. A. Combust. Flame 2012, 159,476. doi: 10.1016/j.combustflame.2011.07.019
30. [30]
  (30) Cheng, X. B.; Chen, D. L.; Ju, H. L. Automobile Technology2008, No. 1, 46. [成晓北,陈德良, 鞠洪玲.汽车技术, 2008,No. 1, 46.]
31. [31]
  (31) Zheng, Z. L.; Yao, M. F. Fuel 2006, 85 (17-18), 2605. doi: 10.1016/j.fuel.2006.05.005
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