Please wait a minute...
Acta Phys. Chim. Sin.  2013, Vol. 29 Issue (12): 2523-2533    DOI: 10.3866/PKU.WHXB201310161
Improved Phenomenological Soot Model for Multicomponent Fuel Based on Variations in PAH Characteristics with Fuel Type
PANG Bin, XIE Mao-Zhao, JIA Ming, LIU Yao-Dong
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
Download:   PDF(2218KB) Export: BibTeX | EndNote (RIS)       Supporting Info


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.

Key wordsToluene reference fuel      Polycyclic aromatic hydrocarbon      Phenomenological soot model      Chemical kinetic model      Direct-injection diesel engine     
Received: 11 July 2013      Published: 16 October 2013
MSC2000:  O643  

The project was supported by the National Natural Science Foundation of China (51176020, 51176021) and General Motors Global R&D, USA (GM024705-NV584).

Corresponding Authors: JIA Ming     E-mail:
Cite this article:

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. Acta Phys. Chim. Sin., 2013, 29(12): 2523-2533.

URL:     OR

(1) Ra, Y.; Reitz, R. D. Combust. Flame 2008, 155 (4), 713. doi: 10.1016/j.combustflame.2008.05.002
(2) Ra, Y.; Reitz, R. D. Combust. Flame 2011, 158 (1), 69. doi: 10.1016/j.combustflame.2010.07.019
(3) Andrae, J. C.; Björnbom, P.; Cracknell, R.; Kalghatgi, G.Combust. Flame 2007, 149 (1), 2.
(4) Mehl, M.; Pitz,W. J.;Westbrook, C. K.; Curran, H. J. Proc. Combust. Inst. 2011, 33 (1), 193.
(5) Machrafi, H.; Cavadias, S. Combust. Flame 2008, 155 (4),557. doi: 10.1016/j.combustflame.2008.04.022
(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) Alexiou, A.;Williams, A. Fuel 1995, 74 (2), 153. doi: 10.1016/0016-2361(95)92648-P
(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) 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) 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) Chen,W. M.; Shuai, S. J.;Wang, J. X. Fuel 2009, 88 (10),1927. doi: 10.1016/j.fuel.2009.03.039
(12) Agafonov, G.; Smirnov, V.; Vlasov, P. Proc. Combust. Inst.2011, 33 (1), 625. doi: 10.1016/j.proci.2010.07.089
(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) Tao, F.; Golovitchev, V. I.; Chomiak, J. Combust. Flame 2004,136 (3), 270. doi: 10.1016/j.combustflame.2003.11.001
(15) Tao, F.; Foster, D. E.; Reitz, R. D. SAE Tech. Pap. Ser. 2006,2006-01-0196.
(16) Vishwanathan, G.; Reitz, R. D. SAE Tech. Pap. Ser. 2008, 2008-01-1331.
(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) Kaminaga, T.; Kusaka, J.; Ishii, Y. Int. J. Engine. Rer. 2008, 9 (4), 283. doi: 10.1243/14680874JER00908
(19) Vishwanathan, G. Development and Application of a PracticalSoot Modeling Approach for Low Temperature DieselCombustion. Ph. D. Dissertation, The University ofWisconsin:Madison, 2012.
(20) Wang, F.; Zheng, Z.; He, Z. Energy & Fuels 2012, 26 (3), 1612.doi: 10.1021/ef201937k
(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) Wang, H.; Reitz, R. D.; Yao, M.; Yang, B.; Jiao, Q.; Qiu, L.Combust. Flame 2012, 163 (3), 504.
(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) Liu, Y. D.; Jia, M.; Xie, M. Z.; Pang, B. Energy & Fuels 2013,27 (8), 4899. doi: 10.1021/ef4009955
(25) Pang, B.; Xie, M. Z.; Jia, M.; Liu, Y. D. Energy Fuels 2013, 27 (3), 1699. doi: 10.1021/ef400033f
(26) Pang, K. M.; Ng, H. K.; Gan, S. Fuel 2011, 90 (9), 2902. doi: 10.1016/j.fuel.2011.04.027
(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) Davis, S.;Wang, H.; Breinsky, K.; Law, C. Symposium (International) on Combustion 1996, 26 (1), 1025.
(29) Klotz, S. D.; Brezinsky, K.; Glassman, I. Symposium (International) on Combustion 1998, 27 (1), 337.
(30) Dagaut, P.; Pengloan, G.; Ristori, A. Phys. Chem. Chem. Phys.2002, 4 (10), 1846. doi: 10.1039/b110282f
(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) Colket, M.; Seery, D. Symposium (International) on Combustion1994, 25 (1), 883.
(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) Raj, A.; Prada, I. D. C.; Amer, A. A.; Chung, S. H. Combust. Flame 2011, 159 (2), 500.
(35) Sivaramakrishnan, R.; Tranter, R. S.; Brezinsky, K. J. Phys. Chem. A 2006, 110 (30), 9388. doi: 10.1021/jp060820j
(36) Detilleux, V.; Vandooren, J. Proc. Combust. Inst. 2011, 33 (1),217. doi: 10.1016/j.proci.2010.06.151
(37) Zhang, H. R.; Eddings, E. G.; Sarofim, A. F. Energy Fuels 2007,21 (2), 677. doi: 10.1021/ef060195h
(38) Zhang, H. R.; Eddings, E. G.; Sarofim, A. F. Energy Fuels 2008,22 (2), 945. doi: 10.1021/ef700526n
(39) Fenimore, C. P.; Jones, G.W. J. Phys. Chem. 1967, 71 (3), 593.doi: 10.1021/j100862a021
(40) Neoh, K.; Howard, J.; Sarofim, A. Symposium (International) on Combustion 1985, 20 (1), 951.
(41) Kellerer, H.; Müller, A.; Bauer, H. J.;Wittig, S. Combust. Sci. Technol. 1996, 113 (1), 67. doi: 10.1080/00102209608935488
(42) Alexiou, A.;Williams, A. Combust. Flame 1996, 104 (1), 51.
(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) Andrae, J. C.; Brinck, T.; Kalghatgi, G. Combustion and Flame2008, 155 (4), 696. doi: 10.1016/j.combustflame.2008.05.010
(45) Bakali, A.; Delfau, J. L.; Vovelle, C. Combust. Sci. Technol.1998, 140 (1-6), 69. doi: 10.1080/00102209808915768
(46) Frenklach, M.; Yuan, T.; Ramachandra, M. Energy Fuels 1988,2 (4), 462. doi: 10.1021/ef00010a013
(47) Hippler, H.; Reihs, C.; Troe, J. Symposium (International) on Combustion 1991, 23 (1), 37.
(48) Luo, J.; Yao, M. F.; Liu, H. F.; Yang, B. B. Fuel 2012, 97, 621.doi: 10.1016/j.fuel.2012.02.057

[1] XIAO Gan, ZHANG Yu-Sheng, JIANG Guang-Jun. Systematic Construction and Validation of the Reduced Chemical Kinetic Model of Gasoline Multi-Component Surrogate Fuel[J]. Acta Phys. Chim. Sin., 2016, 32(4): 879-892.
[2] ZHANG Peng, LIU Hai-Feng, CHEN Bei-Ling, TANG Qing-Long, YAO Ming-Fa. Fluorescence Spectra of Polycyclic Aromatic Hydrocarbons and Soot Concentration in Partially Premixed Flames of Diesel Surrogate Containing Oxygenated Additives[J]. Acta Phys. Chim. Sin., 2015, 31(1): 32-40.
[3] LI Yan-Rong, PEI Yi-Qiang, QIN Jing, ZHANG Miao. A Reaction Mechanismof Polycyclic Aromatic Hydrocarbons for Gasoline Surrogate Fuels TRF[J]. Acta Phys. Chim. Sin., 2014, 30(6): 1017-1026.
[4] ZHENG Dong, ZHANG Yun-Peng, ZHONG Bei-Jing. Chemical Kinetic Model for Polycyclic Aromatic Hydrocarbon Formation during Gasoline Surrogate Fuel Combustion[J]. Acta Phys. Chim. Sin., 2013, 29(06): 1154-1160.
[5] ZHANG Qing-Feng, ZHENG Zhao-Lei, HE Zu-Wei, WANG Ying. Reduced Chemical Kinetic Model of Toluene Reference Fuels for HCCI Combustion[J]. Acta Phys. Chim. Sin., 2011, 27(03): 530-538.
[6] COLE Christine Lind, QIAN Hong. Simple Chemical Model for Facilitated Transport with an Application to Wyman-Murray Facilitated Diffusion[J]. Acta Phys. Chim. Sin., 2010, 26(11): 2857-2864.