Citation: PANG Bin, XIE Mao-Zhao, JIA Ming, LIU Yao-Dong. Improved Phenomenological Soot Model for Multicomponent Fuel Based on Variations in PAH Characteristics with Fuel Type[J]. Acta Physico-Chimica Sinica, ;2013, 29(12): 2523-2533. doi: 10.3866/PKU.WHXB201310161 shu

Improved Phenomenological Soot Model for Multicomponent Fuel Based on Variations in PAH Characteristics with Fuel Type

1.
Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, School of Energy and Power Engineering, Dalian University of Technology, Dalian 116023, Liaoning Province, P. R. China

Received Date: 11 July 2013
Available Online: 16 October 2013
Fund Project: 国家自然科学基金(51176020, 51176021) (51176020, 51176021)美国通用汽车全球研发中心(GM024705-NV584)资助项目 (GM024705-NV584)

Integration of a skeletal polycyclic aromatic hydrocarbon (PAH) model with a toluene reference fuel (TRF) oxidation model was used to develop a skeletal TRF-PAH model. A phenomenological soot model, coupled with the new TRF-PAH model, was modified based on the experimental observation that fuels with different molecular structures produce PAHs and soot in different ways. The new TRF-PAH model was validated against experimental data for the relevant PAHs for the oxidation/pyrolysis of toluene in a jet-stirred reactor, flow reactor, and shock tube. The results show that the PAH model can reproduce the experimental data for the major species concentrations. The predicted benzene concentration in the oxidation of alkanes and aromatic hydrocarbons indicates that the molecular structure of the fuel significantly affects the PAH formation pathway. The improved soot model was validated against measured soot yields from the pyrolysis of toluene, toluene/n-heptane mixtures, and toluene/isooctane mixtures in a shock tube, as well as toluene oxidation. The results show that the predicted soot yields obtained using the new soot model are in reasonable agreement with the experimental data over a wide operating range. Finally, the soot model was used to predict the soot emissions from a diesel engine fueled with TRF20. The results indicate that the TRF-PAH combustion model and the new soot model can reproduce the combustion and emission characteristics well.
- Toluene reference fuel,
- Polycyclic aromatic hydrocarbon,
- Phenomenological soot model,
- Chemical kinetic model,
- Direct-injection diesel engine
1. [1]
  
  (1) Ra, Y.; Reitz, R. D. Combust. Flame 2008, 155 (4), 713. doi: 10.1016/j.combustflame.2008.05.002
2. [2]
  (2) Ra, Y.; Reitz, R. D. Combust. Flame 2011, 158 (1), 69. doi: 10.1016/j.combustflame.2010.07.019
3. [3]
  (3) Andrae, J. C.; Björnbom, P.; Cracknell, R.; Kalghatgi, G.Combust. Flame 2007, 149 (1), 2.
4. [4]
  (4) Mehl, M.; Pitz,W. J.;Westbrook, C. K.; Curran, H. J. Proc. Combust. Inst. 2011, 33 (1), 193.
5. [5]
  (5) Machrafi, H.; Cavadias, S. Combust. Flame 2008, 155 (4),557. doi: 10.1016/j.combustflame.2008.04.022
6. [6]
  (6) Zheng, D.; Zhong, B. J. Acta Phys. -Chim. Sin. 2012, 28 (9),2029. [郑东, 钟北京. 物理化学学报, 2012, 28 (9), 2029.]doi: 10.3866/PKU.WHXB201207042
7. [7]
  (7) Alexiou, A.;Williams, A. Fuel 1995, 74 (2), 153. doi: 10.1016/0016-2361(95)92648-P
8. [8]
  (8) Agafonov, G.; Naydenova, I.; Vlasov, P.;Warnatz, J. Proc. Combust. Inst. 2007, 31 (1), 575. doi: 10.1016/j.proci.2006.07.191
9. [9]
  (9) Choi, B. C.; Choi, S. K.; Chung, S. H. Proc. Combust. Inst.2011, 33 (1), 609. doi: 10.1016/j.proci.2010.06.067
10. [10]
  (10) Song, J. O.; Song, C. L.; Tao, Y.; Lv, G.; Dong, S. R. Combust. Flame 2011, 158 (3), 446. doi: 10.1016/j.combustflame.2010.09.017
11. [11]
  (11) Chen,W. M.; Shuai, S. J.;Wang, J. X. Fuel 2009, 88 (10),1927. doi: 10.1016/j.fuel.2009.03.039
12. [12]
  (12) Agafonov, G.; Smirnov, V.; Vlasov, P. Proc. Combust. Inst.2011, 33 (1), 625. doi: 10.1016/j.proci.2010.07.089
13. [13]
  (13) Blacha, T.; Di Domenico, M.; Gerlinger, P.; Aigner, M.Combust. Flame 2012, 159 (1), 181. doi: 10.1016/j.combustflame.2011.07.006
14. [14]
  (14) Tao, F.; lovitchev, V. I.; Chomiak, J. Combust. Flame 2004,136 (3), 270. doi: 10.1016/j.combustflame.2003.11.001
15. [15]
  (15) Tao, F.; Foster, D. E.; Reitz, R. D. SAE Tech. Pap. Ser. 2006,2006-01-0196.
16. [16]
  (16) Vishwanathan, G.; Reitz, R. D. SAE Tech. Pap. Ser. 2008, 2008-01-1331.
17. [17]
  (17) Jia, M.; Peng, Z. J.; Xie, M. Z. Proc. Inst. Mech. Eng. Part: D J. Automob. Eng. 2009, 223 (3), 395. doi: 10.1243/09544070JAUTO993
18. [18]
  (18) Kaminaga, T.; Kusaka, J.; Ishii, Y. Int. J. Engine. Rer. 2008, 9 (4), 283. doi: 10.1243/14680874JER00908
19. [19]
  (19) Vishwanathan, G. Development and Application of a PracticalSoot Modeling Approach for Low Temperature DieselCombustion. Ph. D. Dissertation, The University ofWisconsin:Madison, 2012.
20. [20]
  (20) Wang, F.; Zheng, Z.; He, Z. Energy & Fuels 2012, 26 (3), 1612.doi: 10.1021/ef201937k
21. [21]
  (21) Zheng, D.; Zhang, Y. P.; Zhong, B. J. Acta Phys. -Chim. Sin.2013, 29 (6), 1154. [郑东, 张云鹏, 钟北京. 物理化学学报,2013, 29 (6), 1154.] doi: 10.3866/PKU.WHXB201303201
22. [22]
  (22) Wang, H.; Reitz, R. D.; Yao, M.; Yang, B.; Jiao, Q.; Qiu, L.Combust. Flame 2012, 163 (3), 504.
23. [23]
  (23) Reitz, R. D.;Wang, H.; Jiao, Q.; Yao, M.; Yang, B.; Qiu, L. Int. J. Engine. Rer. 2013, 14 (5), 434. doi: 10.1177/1468087412471056
24. [24]
  (24) Liu, Y. D.; Jia, M.; Xie, M. Z.; Pang, B. Energy & Fuels 2013,27 (8), 4899. doi: 10.1021/ef4009955
25. [25]
  (25) Pang, B.; Xie, M. Z.; Jia, M.; Liu, Y. D. Energy Fuels 2013, 27 (3), 1699. doi: 10.1021/ef400033f
26. [26]
  (26) Pang, K. M.; Ng, H. K.; Gan, S. Fuel 2011, 90 (9), 2902. doi: 10.1016/j.fuel.2011.04.027
27. [27]
  (27) Shen, H. P. S.; Vanderover, J.; Oehlschlaeger, M. A. Proc. Combust. Inst. 2009, 32 (1), 165. doi: 10.1016/j.proci.2008.05.004
28. [28]
  (28) Davis, S.;Wang, H.; Breinsky, K.; Law, C. Symposium (International) on Combustion 1996, 26 (1), 1025.
29. [29]
  (29) Klotz, S. D.; Brezinsky, K.; Glassman, I. Symposium (International) on Combustion 1998, 27 (1), 337.
30. [30]
  (30) Dagaut, P.; Pengloan, G.; Ristori, A. Phys. Chem. Chem. Phys.2002, 4 (10), 1846. doi: 10.1039/b110282f
31. [31]
  (31) Zhang, H. R.; Eddings, E. G.; Sarofim, A. F.;Westbrook, C. K.Proc. Combust. Inst. 2009, 32 (1), 377. doi: 10.1016/j.proci.2008.06.011
32. [32]
  (32) Colket, M.; Seery, D. Symposium (International) on Combustion1994, 25 (1), 883.
33. [33]
  (33) Marchal, C.; Delfau, J.; Vovelle, C.; Moreac, G.;Mounaimrousselle, C.; Mauss, F. Proc. Combust. Inst. 2009, 32 (1), 753. doi: 10.1016/j.proci.2008.06.115
34. [34]
  (34) Raj, A.; Prada, I. D. C.; Amer, A. A.; Chung, S. H. Combust. Flame 2011, 159 (2), 500.
35. [35]
  (35) Sivaramakrishnan, R.; Tranter, R. S.; Brezinsky, K. J. Phys. Chem. A 2006, 110 (30), 9388. doi: 10.1021/jp060820j
36. [36]
  (36) Detilleux, V.; Vandooren, J. Proc. Combust. Inst. 2011, 33 (1),217. doi: 10.1016/j.proci.2010.06.151
37. [37]
  (37) Zhang, H. R.; Eddings, E. G.; Sarofim, A. F. Energy Fuels 2007,21 (2), 677. doi: 10.1021/ef060195h
38. [38]
  (38) Zhang, H. R.; Eddings, E. G.; Sarofim, A. F. Energy Fuels 2008,22 (2), 945. doi: 10.1021/ef700526n
39. [39]
  (39) Fenimore, C. P.; Jones, G.W. J. Phys. Chem. 1967, 71 (3), 593.doi: 10.1021/j100862a021
40. [40]
  (40) Neoh, K.; Howard, J.; Sarofim, A. Symposium (International) on Combustion 1985, 20 (1), 951.
41. [41]
  (41) Kellerer, H.; Müller, A.; Bauer, H. J.;Wittig, S. Combust. Sci. Technol. 1996, 113 (1), 67. doi: 10.1080/00102209608935488
42. [42]
  (42) Alexiou, A.;Williams, A. Combust. Flame 1996, 104 (1), 51.
43. [43]
  (43) Sakai, Y.; Miyoshi, A.; Koshi, M.; Pitz,W. J. Proc. Combust. Inst. 2009, 32 (1), 411. doi: 10.1016/j.proci.2008.06.154
44. [44]
  (44) Andrae, J. C.; Brinck, T.; Kalghatgi, G. Combustion and Flame2008, 155 (4), 696. doi: 10.1016/j.combustflame.2008.05.010
45. [45]
  (45) Bakali, A.; Delfau, J. L.; Vovelle, C. Combust. Sci. Technol.1998, 140 (1-6), 69. doi: 10.1080/00102209808915768
46. [46]
  (46) Frenklach, M.; Yuan, T.; Ramachandra, M. Energy Fuels 1988,2 (4), 462. doi: 10.1021/ef00010a013
47. [47]
  (47) Hippler, H.; Reihs, C.; Troe, J. Symposium (International) on Combustion 1991, 23 (1), 37.
48. [48]
  (48) Luo, J.; Yao, M. F.; Liu, H. F.; Yang, B. B. Fuel 2012, 97, 621.doi: 10.1016/j.fuel.2012.02.057
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沈阳化工大学材料科学与工程学院沈阳 110142