Citation: WANG Quan-De. Skeletal Mechanism Generation for Methyl Butanoate Combustion via Directed Relation Graph Based Methods[J]. Acta Physico-Chimica Sinica, ;2016, 32(3): 595-604. doi: 10.3866/PKU.WHXB201512211 shu

Skeletal Mechanism Generation for Methyl Butanoate Combustion via Directed Relation Graph Based Methods

WANG Quan-De ^,

1.
Low Carbon Energy Institute, China University of Mining and Technology, Xuzhou 221008, Jiangsu Province, P. R. China

Corresponding author: WANG Quan-De,
Received Date: 15 October 2015
Available Online: 18 December 2015
Fund Project: 中央高校基本科研业务费专项资金(2013QNA08) (2013QNA08)国家自然科学基金(21403296)资助项目 (21403296)

Directed relation graph (DRG) based skeletal reduction methods have become the mainstream approach for skeletal mechanism generation because of their simple concept and low computational cost. Within the DRG framework, the definitions of the interaction coefficients and the connection weights in different DRG methods control the resulting skeletal mechanisms. In this work, based on DRG methods, four contemporary definitions of the interaction coefficients in conjunction with both standard DRG and error propagation (EP) graph search methods are used to derive skeletal mechanisms for methyl butanoate (MB) combustion. Detailed comparisons of contemporary DRG based methods are performed by systematic error analysis. To further evaluate the performance of the different DRG-based methods, reaction paths are investigated via element flux analysis to check the chemical kinetics of the resulting skeletal mechanisms. Furthermore, a 96-species skeletal mechanism for MB combustion is proposed. Reaction path analysis highlights the importance of propene chemistry during MB oxidation. This work reveals the applicability of reaction path analysis in skeletal reduction using different DRG-based methods, and also provides critical information for further development of skeletal reduction methods.
- Combustionmechanism,
- Directed relation graphmethod,
- Skeletal reduction,
- Methyl butanoate
1. [1]
  (1) Simmie, J. M. Prog. Energy Combust. Sci. 2003, 29, 599. doi: 10.1016/S0360-1285(03)00060-1
2. [2]
  (2) Wang, Q. D. RSC Adv. 2014, 4, 4564. doi: 10.1039/c3ra45959d
3. [3]
  (3) Guo, J. J.; Hua, X. X.; Wang, F.; Tan, N. X.; Li, X. Y. Acta Phys. -Chim. Sin. 2014, 30, 1027. [郭俊江, 华晓筱, 王繁, 谈宁馨, 李象远. 物理化学学报, 2014, 30, 1027.] doi: 10.3866/PKU.WHXB201404031
4. [4]
  (4) Westbrook, C. K.; Pitz, W. J.; Herbinet, O.; Curran, H. J.; Silke, E. J. Combust. Flame 2009, 156, 181. doi: 10.1016/j.combustflame.2008.07.014
5. [5]
  (5) Battin-Leclerc, F.; Blurock, E.; Bounaceur, R.; Fournet, R.; Glaude, P. A.; Herbinet, O.; Sirjeana, B.; Wartha, V. Chem. Soc. Rev. 2011, 40, 4762. doi: 10.1039/C0CS00207K
6. [6]
  (6) Battin-Leclerc, F. Prog. Energy Combust. Sci. 2008, 34, 440. doi: 10.1016/j.pecs.2007.10.002
7. [7]
  (7) Xu, J. Q.; Guo, J. J.; Liu, A. K.; Wang, J. L.; Tan, N. X.; Li, X.Y. Acta Phys. -Chim. Sin. 2015, 31, 643. [徐佳琪, 郭俊江, 刘爱科, 王健礼, 谈宁馨, 李象远. 物理化学学报, 2015, 31, 643.] doi: 10.3866/PKU.WHXB201503022
8. [8]
  (8) Lu, T. F.; Law, C. K. Prog. Energy Combust. Sci. 2009, 35, 192. doi: 10.1016/j.pecs.2008.10.002
9. [9]
  (9) Fang, Y. M.; Wang, Q. D.; Wang, F.; Li, X. Y. Acta Phys. -Chim. Sin. 2012, 28, 2536. [方亚梅, 王全德, 王繁, 李象远. 物理化学学报, 2012, 28, 2536.] doi: 10.3866/PKU.WHXB201208201
10. [10]
  (10) Valorani, M.; Creta, F.; Goussis, D. A.; Lee, J. C.; Najm, H. N.Combust. Flame 2006, 146, 29. doi: 10.1016/j.combustflame.2006.03.011
11. [11]
  (11) Valorani, M.; Creta, F.; Donato, F.; Najm, H. N.; Goussis, D. A.Proc. Combust. Inst. 2007, 31, 483. doi: 10.1016/j.proci.2006.07.027
12. [12]
  (12) Prager, J.; Najm, H. N.; Valorani, M.; Goussis, D. A. Proc. Combust. Inst. 2009, 32, 509. doi: 10.1016/j.proci.2008.06.074
13. [13]
  (13) Løvås, T. Combust. Flame 2009, 156, 1348. doi: 10.1016/j.combustflame.2009.03.009
14. [14]
  (14) Nagy, T.; Turányi, T. Combust. Flame 2009, 156, 417. doi: 10.1016/j.combustflame.2008.11.001
15. [15]
  (15) Zsély, I. G.; Nagy, T.; Simmie, J. M.; Curran, H. J. Combust. Flame 2011, 158, 1469. doi: 10.1016/j.combustflame.2010.12.011
16. [16]
  (16) Bendtsen, A. B.; Glarborg, P.; Dam-Johansen, K. Computers & Chemistry 2001, 25, 161. doi: 10.1016/S0097-8485(00)00077-2
17. [17]
  (17) Lu, T. F.; Law, C. K. Proc. Combust. Inst. 2005, 30, 1333. doi: 10.1016/j.proci.2004.08.145
18. [18]
  (18) Lu, T. F.; Law, C. K. Combust. Flame 2006, 144, 24. doi: 10.1016/j.combustflame.2005.02.015
19. [19]
  (19) Pepiot-Desjardins, P.; Pitsch, H. Combust. Flame 2008, 154, 67. doi: 10.1016/j.combustflame.2007.10.020
20. [20]
  (20) Luo, Z. Y.; Lu, T. F.; Maciaszek, M. J.; Som, S.; Longman, D.E. Energy Fuels 2010, 24, 6283. doi: 10.1021/ef1012227
21. [21]
  (21) Sun, W.; Chen, Z.; Gou, X.; Ju, Y. Combust. Flame 2010, 157, 1298. doi: 10.1016/j.combustflame.2010.03.006
22. [22]
  (22) Jiang, Y.; Qiu, R. Acta Phys. -Chim. Sin. 2009, 25, 1019. [蒋勇, 邱榕. 物理化学学报, 2009, 25, 1019.] doi: 10.3866/PKU.WHXB20090426
23. [23]
  (23) Tosatto, L.; Bennett, B. A. V.; Smooke, M. D. Combust. Flame2013, 160, 1572. doi: 10.1016/j.combustflame.2013.03.024
24. [24]
  (24) Wang, Q. D. Energy Fuels 2013, 27, 4021. doi: 10.1021/ef4007774
25. [25]
  (25) Wang, Q. D.; Fang, Y. M.; Wang, F.; Li, X. Y. Proc. Combust. Inst. 2013, 34, 187. doi: 10.1016/j.proci.2012.06.011
26. [26]
  (26) Fisher, E. M.; Pitz, W. J.; Curran, H. J.; Westbrook, C. K. Proc. Combust. Inst. 2000, 28, 1579. doi: 10.1016/S0082-0784(00)80555-X
27. [27]
  (27) Coniglio, L.; Bennadji, H.; Glaude, P. A.; Herbinet, O.; Billaud, F. Prog. Energy Combust. Sci. 2013, 39, 340. doi: 10.1016/j.pecs.2013.03.002
28. [28]
  (28) Chemkin, v. 15131; Reaction Design: San Diego.
29. [29]
  (29) Dooley, S.; Curran, H. J.; Simmie, J. M. Combust. Flame 2008, 153, 2. doi: 10.1016/j.combustflame.2008.01.005
30. [30]
  (30) Wang, Q. D.; Fang, Y. M.; Wang, F.; Li, X. Y. Combust. Flame2012, 159, 91. doi: 10.1016/j.combustflame.2011.05.019
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