Citation: ZHENG Dong, ZHANG Yun-Peng, ZHONG Bei-Jing. Chemical Kinetic Model for Polycyclic Aromatic Hydrocarbon Formation during Gasoline Surrogate Fuel Combustion[J]. Acta Physico-Chimica Sinica, ;2013, 29(06): 1154-1160. doi: 10.3866/PKU.WHXB201303201 shu

Chemical Kinetic Model for Polycyclic Aromatic Hydrocarbon Formation during Gasoline Surrogate Fuel Combustion

1.
1 School of Aerospace, Tsinghua University, Beijing 100084, P. R. China;
2 National Energy Conservation Center Beijing 100045, P. R. China

Received Date: 29 November 2012
Available Online: 20 March 2013
Fund Project: 国家自然科学基金(51036004)资助项目 (51036004)

A chemical kinetic model consisting of 103 species and 395 elementary reactions has been developed. This kinetic model well describes the formation of polycyclic aromatic hydrocarbons (PAHs) for multi-component gasoline surrogate fuels. Model validation results showed that the predicted PAHs and aromatic precursors using this chemical mechanism were consistent with the experimental results in the premixed flame of ethylene, toluene, n-heptane, and the opposed flow flame of n-heptane. The mechanism is not yet applicable to multidimensional computational fluid dynamics simulations for PAH formation of gasoline combustion. However, compared with the existing kinetic model, the present kinetic model contains fewer species and reactions, so it is closer to the aim of a model for practical applications.
- Surrogate fuel,
- Polycyclic aromatic hydrocarbon,
- Precursor,
- Reaction mechanism,
- Premixed flame
1. [1]
  
  (1) Iino, F.; Imagawa, T.; Takeuchi, M.; Sadakata, M.;Weber, R.Chemosphere 1999, 39 (15), 2749. doi: 10.1016/S0045-6535(99)00209-X
2. [2]
  (2) Richter, H.; Howard, J. B. Prog. Energ. Combust. 2000, 26 (4-6), 565.
3. [3]
  (3) Luo, L. S.; Gao, J. H.; Zhang, Z. R. Automative Engineering2009, No. 10, 947. [骆路胜, 高俊华, 张仲荣. 汽车工程,2009, No. 10, 947.]
4. [4]
  (4) Frenklach, M.;Wang, H. Symposium (International) onCombustion 1991, 23 (1), 1559. doi: 10.1016/S0082-0784(06)80426-1
5. [5]
  (5) Frenklach, M.;Wang, H. Springer Series in Chemical Physics1994, No. 59, 165.
6. [6]
  (6) Kazakov, A.;Wang, H.; Frenklach, M. Combust. Flame 1995,100 (1-2), 111.
7. [7]
  (7) Wang, H.; Frenklach, M. Combust. Flame 1997, 110 (1-2), 173.
8. [8]
  (8) Zhong, B. J.; Hou, L. Y. Journal of Engineering Thermophysics2006, No. 6, 1048. [钟北京, 侯凌云. 工程热物理学报, 2006,No. 6, 1048.]
9. [9]
  (9) Appel, J.; Bockhorn, H.; Frenklach, M. Combust. Flame 2000,121 (1-2), 122.
10. [10]
  (10) Marinov, N. M.; Pitz,W. J.;Westbrook, C. K.; Castaldi, M. J.;Senkan, S. M. Combust. Sci. Technol. 1996, 116-117 (1-6),211.
11. [11]
  (11) Marinov, N. M.; Pitz,W. J.;Westbrook, C. K.; Vincitore, A. M.;Castaldi, M. J.; Senkan, S. M.; Melius, C. F. Combust. Flame1998, 114 (1-2), 192.
12. [12]
  (12) D'Anna, A.; D'Alessio, A.; Kent, J. Combust. Flame 2001, 125 (3), 1196. doi: 10.1016/S0010-2180(01)00238-3
13. [13]
  (13) D'Anna, A.; Kent, J. H. Combust. Flame 2003, 132 (4), 715.doi: 10.1016/S0010-2180(02)00522-9
14. [14]
  (14) Slavinskaya, N. A.; Frank, P. Combust. Flame 2009, 156 (9),1705. doi: 10.1016/j.combustflame.2009.04.013
15. [15]
  (15) Slavinskaya, N. A.; Riedel, U.; Dworkin, S. B.; Thomson, M. J.Combust. Flame 2012, 159 (3), 979. doi: 10.1016/j.combustflame.2011.10.005
16. [16]
  (16) Marchal, C.; Delfau, J. L.; Vovelle, C.; Moréac, G.;Mounaim-Rousselle, C.; Mauss, F. Proc. Combust. Inst. 2009,32 (1), 753. doi: 10.1016/j.proci.2008.06.115
17. [17]
  (17) Raj, A.; Prada, I. D. C.; Amer, A. A.; Chung, S. H. Combust.Flame 2012, 159 (2), 500. doi: 10.1016/j.combustflame.2011.08.011
18. [18]
  (18) 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
19. [19]
  (19) Zhong, B. J.; Zheng, D. Combust. Sci. Technol. 2012, 185 (4),627. doi: 10.1080/00102202.2012.739223
20. [20]
  (20) Miller, J. A. Symposium (International) on Combustion 1996, 26 (1), 461. doi: 10.1016/S0082-0784(96)80249-9
21. [21]
  (21) Lindstedt, R. P.; Rizos, K. A. Proc. Combust. Inst. 2002, 29 (2),2291. doi: 10.1016/S1540-7489(02)80279-6
22. [22]
  (22) Murakami, Y.; Saejung, T.; Ohashi, C.; Fujii, N. Chem. Letts2003, 32 (12), 1112. doi: 10.1246/cl.2003.1112
23. [23]
  (23) Kislov, V. V.; Mebel, A. M. J. Phys. Chem. A 2007, 111 (38),9532. doi: 10.1021/jp0732099
24. [24]
  (24) Kee, R. J.; Rupley, F. M.; Miller, J. A. CHEMKIN Release 4.1;Reaction Design: San Die , CA, 2006.
25. [25]
  (25) Castaldi, M. J.; Marinov, N. M.; Melius, C. F.; Huang, J.;Senkan, S. M.; Pit,W. J.;Westbrook, C. K. Symposium(International) on Combustion 1996, 26 (1), 693. doi: 10.1016/S0082-0784(96)80277-3
26. [26]
  (26) Yang, B.; Li, Y.;Wei, L.; Huang, C.;Wang, J.; Tian, Z.; Yang,R.; Sheng, L.; Zhang, Y.; Qi, F. Proc. Combust. Inst. 2007, 31 (1), 555. doi: 10.1016/j.proci.2006.07.171
27. [27]
  (27) Berta, P.; Aggarwal, S. K.; Puri, I. K. Combust. Flame 2006,145 (4), 740. doi: 10.1016/j.combustflame.2006.02.003
28. [28]
  (28) Inal, F.; Senkan, S. M. Combust. Flame 2002, 131 (1-2), 16.
1. [1]
  Ronghao Zhao , Yifan Liang , Mengyao Shi , Rongxiu Zhu , Dongju Zhang . Investigation into the Mechanism and Migratory Aptitude of Typical Pinacol Rearrangement Reactions: A Research-Oriented Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 305-313. doi: 10.3866/PKU.DXHX202309101
2. [2]
  Wentao Lin , Wenfeng Wang , Yaofeng Yuan , Chunfa Xu . Concerted Nucleophilic Aromatic Substitution Reactions. University Chemistry, 2024, 39(6): 226-230. doi: 10.3866/PKU.DXHX202310095
3. [3]
  Ling Fan , Meili Pang , Yeyun Zhang , Yanmei Wang , Zhenfeng Shang . Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 133-139. doi: 10.3866/PKU.DXHX202309024
4. [4]
  Qian Huang , Zhaowei Li , Jianing Zhao , Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018
5. [5]
  Yong Wang , Yingying Zhao , Boshun Wan . Analysis of Organic Questions in the 37th Chinese Chemistry Olympiad (Preliminary). University Chemistry, 2024, 39(11): 406-416. doi: 10.12461/PKU.DXHX202403009
6. [6]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
7. [7]
  Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
8. [8]
  Guojie Xu , Fang Yu , Yunxia Wang , Meng Sun . Introduction to Metal-Catalyzed β-Carbon Elimination Reaction of Cyclopropenones. University Chemistry, 2024, 39(8): 169-173. doi: 10.3866/PKU.DXHX202401060
9. [9]
  Conghao Shi , Ranran Wang , Juli Jiang , Leyong Wang . The Illustration on Stereoisomers of Macrocycles Containing Multiple Chiral Centers via Tröger Base-based Macrocycles. University Chemistry, 2024, 39(7): 394-397. doi: 10.3866/PKU.DXHX202311034
10. [10]
  Tianlong Zhang , Rongling Zhang , Hongsheng Tang , Yan Li , Hua Li . Online Monitoring and Mechanistic Analysis of 3,5-diamino-1,2,4-triazole (DAT) Synthesis via Raman Spectroscopy: A Recommendation for a Comprehensive Instrumental Analysis Experiment. University Chemistry, 2024, 39(6): 303-311. doi: 10.3866/PKU.DXHX202312006
11. [11]
  Zhen Yao , Bing Lin , Youping Tian , Tao Li , Wenhui Zhang , Xiongwei Liu , Wude Yang . Visible-Light-Mediated One-Pot Synthesis of Secondary Amines and Mechanistic Exploration. University Chemistry, 2024, 39(5): 201-208. doi: 10.3866/PKU.DXHX202311033
12. [12]
  Geyang Song , Dong Xue , Gang Li . Recent Advances in Transition Metal-Catalyzed Synthesis of Anilines from Aryl Halides. University Chemistry, 2024, 39(2): 321-329. doi: 10.3866/PKU.DXHX202308030
13. [13]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
14. [14]
  Chi Li , Jichao Wan , Qiyu Long , Hui Lv , Ying Xiong . N-Heterocyclic Carbene (NHC)-Catalyzed Amidation of Aldehydes with Nitroso Compounds. University Chemistry, 2024, 39(5): 388-395. doi: 10.3866/PKU.DXHX202312016
15. [15]
  Hongling Yuan , Jialin Xie , Jiawei Wang , Jixiang Zhao , Jiayan Liu , Qing Feng , Wei Qi , Min Liu . Cyclic Olefin Copolymer (COC): The Agile Vanguard in the Realm of Materials. University Chemistry, 2024, 39(7): 294-298. doi: 10.12461/PKU.DXHX202311041
16. [16]
  Hong Zheng , Xin Peng , Chunwang Yi . The Tale of Caprolactam Cyclic Oligomers: The Ever-changing Life of “Princess Cyclo”. University Chemistry, 2024, 39(9): 40-47. doi: 10.12461/PKU.DXHX202403058
17. [17]
  Cunling Ye , Xitong Zhao , Hongfang Wang , Zhike Wang . A Formula for the Calculation of Complex Concentrations Arising from Side Reactions and Its Applications. University Chemistry, 2024, 39(4): 382-386. doi: 10.3866/PKU.DXHX202310043
18. [18]
  Liang TANG , Jingfei NI , Kang XIAO , Xiangmei LIU . Synthesis and X-ray imaging application of lanthanide-organic complex-based scintillators. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1892-1902. doi: 10.11862/CJIC.20240139
19. [19]
  Chuanming GUO , Kaiyang ZHANG , Yun WU , Rui YAO , Qiang ZHAO , Jinping LI , Guang LIU . Performance of MnO₂-0.39IrO_x composite oxides for water oxidation reaction in acidic media. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1135-1142. doi: 10.11862/CJIC.20230459
20. [20]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357

Get Citation

PDF

XML

Metrics

PDF Downloads(716)
Abstract views(890)
HTML views(31)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142