Citation: ZHENG Zhao-Lei, LÜ Zhu-Mei. Generation and Analysis for a Skeletal Chemical Kinetic Model of IC₈H₁₈ with Nitric Oxide in HCCI Combustion[J]. Acta Physico-Chimica Sinica, ;2016, 32(5): 1151-1160. doi: 10.3866/PKU.WHXB201602174 shu

Generation and Analysis for a Skeletal Chemical Kinetic Model of IC₈H₁₈ with Nitric Oxide in HCCI Combustion

ZHENG Zhao-Lei ^, ,
LÜ Zhu-Mei

1.
Key Laboratory of Low-grade Energy Utilization Technologies and Systems, Ministry of Education, Chongqing University, Chongqing 400044, P. R. China

Corresponding author: ZHENG Zhao-Lei,
Received Date: 20 November 2015
Available Online: 29 January 2016
Fund Project: 中央高校基本科研业务费(CDJZR13145501)资助 (CDJZR13145501)

A new mechanism for IC₈H₁₈ with nitric oxide (IC₈H₁₈-NO) in homogeneous charge compression ignition (HCCI) combustion is presented to investigate the effects of NO in exhaust gas recirculation (EGR) on combustion. The IC₈H₁₈ sub-mechanism consists of 112 species and 467 reactions. A NO sub-mechanism is developed through reaction path analysis. The reaction paths of NO are summarized on the basis of the detailed NO mechanism reported by Anderlohr to describe the effects of NO on IC₈H₁₈. A new IC₈H₁₈-NO mechanism with 167 species and 835 reactions is described. The IC₈H₁₈ sub-mechanism of IC₈H₁₈-NO mechanism was validated by the ignition delay times in a shock tube. Experimental and computational results are in good agreement with those of ignition delay times at 855 to 1269 K and at 2 and 6 MPa with equivalence ratios of 0.5 and 1.0. The new IC₈H₁₈-NO mechanism is also validated in an HCCI engine. Computational results are consistent with experimental data of ignition delay times at a NO concentration range of 0 to 500 × 10^-6 (volume fraction). The effects of NO on IC₈H₁₈ differ as the NO concentration increases. Therefore, the effects of NO on IC₈H₁₈ are simulated using a zero-dimensional model using the CHEMKIN PRO software. Key reactions at different NO concentrations are proposed by analyzing the sensitivity and productivity rates. The resource of OH for initial IC₈H₁₈ consumption is mainly generated through R476, which occurs as a result of the promoting effect of NO reon IC₈H₁₈ consumption. The ability of NO to combine with active radicals, such as those in R476, is enhanced as the NO concentration is increased.
- Reaction path,
- Chemical kinetics,
- Sensitivity analysis,
- Analysis of productivity rate,
- Key reaction
1. [1]
  (1) Machrafi, H. Energ. Convers. Manage. 2008, 49 (11), 2956. doi: 10.1016/j.enconman.2008.06.016
2. [2]
  (2) Machrafi, H. Energ. Convers. Manage. 2010, 51 (10), 2025. doi: 10.1016/j.enconman.2010.02.036
3. [3]
  (3) Machrafi, H.; Guibert, P.; Cavadias, S. Combust. Sci. Technol. 2008, 180 (7), 1245. doi: 10.1080/00102200802049380
4. [4]
  (4) Dubreuil, A.; Foucher, F; Mounaïm-Rousselle, C.; Dayma, G.; Dagaut, P. Proc. Combust. Inst. 2007, No. 31, 2879. doi: 10.1016/j.proci.2006.07.168
5. [5]
  (5) Fathi, M.; Saray, R. K.; Checkel, M. D. Appl. Energ. 2011, 88 (12), 4719. doi: 10.1016/j.apenergy.2011.06.017
6. [6]
  (6) Lijima, A.; Yoshida, K.; Shoji, H.; Lee, J. T. Int. J. Automot. Techn. 2007, 8 (2), 137.
7. [7]
  (7) Piperel, A.; Montagne, X.; Dagaut, P. SAE Tech. Pap. Ser. 2007, 2007-24-0087. doi: 10.4271/2007-24-0087
8. [8]
  (8) Fu, J. Q.; Deng, B. L.; Wang, Y.; Yang, J.; Zhang, D. M.; Xu, Z. X.; Liu, J. P. Fuel 2014, No. 124, 102. doi: 10.1016/j.fuel.2014.01.092
9. [9]
  (9) Kozarac, D.; Vuilleumier, D.; Saxena, S.; Dibble, R.W. Energ. Convers. Manage. 2014, No. 87, 1186. doi: 10.1016/j.enconman.2014.04.085
10. [10]
  (10) Moréac, G.; Dagaut, P.; Roesler, J. F. Combust. Flame 2006, 145 (3), 512. doi: 10.1016/j.combustflame.2006.01.002
11. [11]
  (11) Risberg, P.; Johansson, D.; Andrae, J.; Kalghatgi, G.; Björnbom, P.; Ångström, H. E. SAE Tech. Pap. Ser. 2006, 2006-01-0416. doi: 10.4271/2006-01-0416
12. [12]
  (12) Dagaut, P.; Dayma, G. Combust. Flame 2005, 143 (1-2), 135. doi: 10.1016/j.combustflame.2005.06.006
13. [13]
  (13) Bendtsen, A, B.; Glarborg, P.; Dam-Johansen, K. Combust. Sci. Technol. 2000, No. 151, 31. doi: 10.1080/00102200008924214
14. [14]
  (14) Masurier, J. B.; Foucher, F.; Dayma, G.; Dagaut, P. Proc. Combust. Inst. 2015, No. 35, 3125. doi: 10.1016/j.proci.2006.07.168
15. [15]
  (15) Anderlohr, J.; Cruz, A. P. D.; Bounaceur, R.; Leclerc, F. B. Modeling of NO Sensitization of IC Engines Surrogate Fuels Auto-Ignition and Combustion. 21st Int. Colloquium on the Dynamics of Explosions and Reactive Systems, Poitiers France, Jul 23-27, 2007.
16. [16]
  (16) Piperel, A.; Dagaut, P.; Montagne, X. Proc. Combust. Inst. 2009, No. 32, 2861. doi: 10.1016/j.proci.2008.08.004
17. [17]
  (17) Frassoldati, A.; Faravelli, T.; Ranzi, E. Combust. Flame 2003, 135 (1-2), 97. doi: 10.1016/S0010-2180(03) 00152-4
18. [18]
  (18) Dayma, G.; Ali, K. H.; Dagaut, P. Proc. Combust. Inst. 2007, No. 31, 411. doi: 10.1016/j.proci.2006.07.143
19. [19]
  (19) Contino, F.; Foucher, F.; Dagaut, P.; Lucchini, T.; D′Errico, G.; Mounaim-Rousselle, C. Combust. Flame 2013, 160 (8), 1476. doi: 10.1016/j.combustflame.2013.02.028
20. [20]
  (20) Faravelli, T.; Frassoldati, A.; Ranzi, E. Combust. Flame 2003, 132 (1-2), 188. doi: 10.1016/S0010-2180(02) 00437-6
21. [21]
  (21) Anderlohr, J. M.; Bounaceur, R.; Cruz, A. P. D.; Leclerc, F. B. Combust. Flame 2009, 156 (2), 505. doi: 10.1016/j.combustflame.2008.09.009
22. [22]
  (22) Wang, Y.; Zheng, Z. L.; He, Z.W.; Zhang, Q. F.; Wang, F. Energy Sources 2015, 37 (9), 997. doi: 10.1080/15567036.2011.601789
23. [23]
  (23) Wang, Y. An Experimental Investigation and Numerical Simulation about Effect of Nitric Oxide on HCCI Combustion. Ph. D. Dissertation, Chongqing University, Chongqing, 2012. [王迎. 一氧化氮对均质压燃燃烧影响的试验研究与数值模拟[D]. 重庆: 重庆大学, 2012.]
24. [24]
  (24) Glaude, P. A.; Marinov, N.; Matsungaga, N.; Hori, M. Energy Fuels 2005, No. 19, 1839. doi: 10.1021/ef050047b
25. [25]
  (25) Andrae, J. C. Energy Fuels 2013, 27 (11), 7098. doi: 10.1021/ef401666c
26. [26]
  (26) Dayma, G.; Dagaut, P. Experimental and Kinetic Modeling Study of the Impact of NO and NO₂ on the Oxidation of a Primary Reference Fuels Mixture. Proceedings of the European Combustion Meeting, Vienna Austria, Apr 14-17, 2009.
27. [27]
  (27) Kelley, A. P.; Liu, W.; Xin, Y. X.; Smallbone, A. J.; Law, C. K. Proc. Combust. Inst. 2011, 33 (1), 501. doi: 10.1016/j.proci.2010.05.058
28. [28]
  (28) Curran, H. J.; Gaffuri, P.; Pitz, W. J.; Westbrook, C. K. Combust. Flame 2002, 129 (3), 253. doi: 10.1016/S0010-2180(01)00373-X
29. [29]
  (29) Chaos, M.; Kazakov, A.; Zhao, Z.; Dryer, F. L. Int. J. Chem. Kinet. 2007, 39 (7), 399. doi: 10.1002/kin.v39:7
30. [30]
  (30) Davidson, D. F.; Gauthier, B. M.; Hanson, R. K. Proc. Combust. Inst. 2005, 30 (1), 1175. doi: 10.1016/j.proci.2004.08.004
31. [31]
  (31) http://www.me.berkeley.edu/gri_mech/ (accessed Feb 25, 2014).
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Generation and Analysis for a Skeletal Chemical Kinetic Model of IC8H18 with Nitric Oxide in HCCI Combustion

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Generation and Analysis for a Skeletal Chemical Kinetic Model of IC₈H₁₈ with Nitric Oxide in HCCI Combustion