Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran

Journal of Physical Chemistry A

Volumn 117, Issue 7, 2013, Pages 1371-1392

  Sirjean, Baptiste ^a   Fournet, René ^a   Glaude, Pierre Alexandre ^a   Battin Leclerc, Frédérique ^a   Wang, Weijing ^b   Oehlschlaeger, Matthew A ^b  

^a UNIVERSITÉ DE LORRAINE   (France)

^b RENSSELAER POLYTECHNIC INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL KINETIC MODELING; DETAILED KINETIC MODELS; FLUX ANALYSIS; IGNITION DELAY TIME; KINETIC MODELS; MODELING PREDICTIONS; NOMINAL PRESSURES; PRIMARY REACTION; QUANTUM CHEMICAL CALCULATIONS; SECOND GENERATION; SHOCK-TUBE IGNITION; SPECIATION MEASUREMENTS; TEMPERATURE RANGE;

IGNITION; KINETIC THEORY; KINETICS; OXIDATION; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; SHOCK TUBES; TUBES (COMPONENTS);

DIMETHYLFORMAMIDE;

2,5 DIMETHYLFURAN; 2,5-DIMETHYLFURAN; FURAN DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; KINETICS; OXIDATION REDUCTION REACTION;

FURANS; KINETICS; MODELS, CHEMICAL; OXIDATION-REDUCTION;

EID: 84874135959     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp308901q     Document Type: Article

References (65)

1. J. Phys. Chem. A 1998, 102 (52), 10655-10670
2. Román-Leshkov, Y.; Barrett, C. J.; Liu, Z. Y.; Dumesic, J. A. Nature 2007, 447, 982-985
3. Zhao, H.; Holladay, J. E.; Brown, H.; Zhang, Z. C. Science 2007, 316, 1597-1600
4. Mascal, M.; Nikitin, E. B. Angew. Chem.-Int. Ed. 2008, 47, 7924-7926
5. Ezeji, T. C.; Qureshi, N.; Blaschek, H. P. Curr. Opin. Biotechnol. 2007, 18, 220-227
6. Atsumi, S.; Hanai, T.; Liao, J. C. Nature 2008, 451, 86-U13
7. Tran, L. S.; Sirjean, B.; Glaude, P.-A.; Fournet, R.; Battin-Leclerc, F. Energy 2012, 43, 4-18
8. Zhong, S.; Daniel, R.; Xu, H.; Zhang, J.; Turner, D.; Wyszynski, M. L.; Richards, P. Energy Fuels 2010, 24, 2891-2899
9. Daniel, R.; Tian, G.; Xu, H.; Wyszynski, M. L.; Wu, X.; Huang, Z. Fuel 2011, 90, 449-458
10. Wu, X.; Daniel, R.; Tian, G.; Xu, H.; Huang, Z.; Richardson, D. Appl. Energ. 2011, 88, 2305-2314
11. Rothamer, D. A.; Jennings, J. H. Fuel 2012, 98, 203-212
12. Wu, X. S.; Huang, Z. H.; Jin, C.; Wang, X. G.; Zheng, B.; Zhang, Y. J.; Wei, L. X. Energy Fuels 2009, 23, 4355-4362
13. Tian, G.; Daniel, R.; Li, H.; Xu, H.; Shuai, S.; Richards, P. Energy Fuels 2010, 24, 3898-3905
14. Wu, X.; Huang, Z.; Jin, C.; Wang, X.; Wei, L. Combust. Sci. Technol. 2011, 183, 220-237
15. Wu, X.; Li, Q.; Fu, J.; Tang, C.; Huang, Z.; Daniel, R.; Tian, G.; Xu, H. Fuel 2012, 95, 234-240
16. Wu, X.; Huang, Z.; Wang, X.; Jin, C.; Tang, C.; Wei, L.; Law, C. K. Combust. Flame 2011, 158, 539-546
17. Somers, K. P.; Simmie, J. M.; Gillespie, F.; Burke, U.; Connolly, J.; Metcalfe, W. K.; Battin-Leclerc, F.; Dirrenberger, P.; Herbinet, O.; Glaude, P. A. Proc. Combust. Inst. 2012, 10.1016/j.proci.2012.06.113
18. Simmie, J. M.; Curran, H. J. J. Phys. Chem. A 2009, 113, 5128-5137
19. Simmie, J. M.; Metcalfe, W. K. J. Phys. Chem. A 2011, 115, 8877-8888
20. Grela, M. A.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1985, 89, 38-41
21. Lifshitz, A.; Tamburu, C.; Shashua, R. J. Phys. Chem. A 1998, 102, 10655-10670
22. Djokic, M.; Carstensen, H.-H.; Van Geem, K. M.; Marin, G. B. Proc. Combust. Inst. 2013, 34, 251-258
23. Friese, P.; Bentz, T.; Olzmann, M.; Simmie, J. M. European Combustion Meeting 2011.
24. Friese, P.; Simmie, J. M.; Olzmann, M. Proc. Combust. Inst. 2012, 10.1016/j.proci.2012.05.075
25. Sirjean, B.; Fournet, R. Proc. Combust. Inst. 2012, 10.1016/j.proci.2012. 05.027
26. Sirjean, B.; Fournet, R. J. Phys. Chem. A 2012, 116, 6675-6684
27. Wu, X. S.; Huang, Z. H.; Yuan, T.; Zhang, K. W.; Wei, L. X. Combust. Flame 2009, 156, 1365-1376
28. Tian, Z.; Yuan, T.; Fournet, R.; Glaude, P. A.; Sirjean, B.; Battin-Leclerc, F.; Zhang, K.; Qi, F. Combust. Flame 2011, 158, 756-773
29. Battin-Leclerc, F.; Blurock, E.; Bounaceur, R.; Fournet, R.; Glaude, P. A.; Herbinet, O.; Sirjean, B.; Warth, V. Chem. Soc. Rev. 2011, 40, 4762-4782
30. Moss, J. T.; Berkowitz, A. M.; Oehlschlaeger, M. A.; Biet, J.; Warth, V.; Glaude, P. A.; Battin-Leclerc, F. J. Phys. Chem. A 2008, 112, 10843-10855
31. Goos, E.; Burcat, A.; Ruscic, B. Extended Third Millennium Thermodynamic Database for Combustion and Air-Pollution Use with updates from Active Thermochemical Tables.; http://garfield.chem.elte.hu/burcat/BURCAT.THR, 05/23/2012.
32. Buda, F.; Bounaceur, R.; Warth, V.; Glaude, P.; Fournet, R.; Battin-Leclerc, F. Combust. Flame 2005, 142, 170-186
33. Warth, V.; Stef, N.; Glaude, P. A.; Battin-Leclerc, F.; Scacchi, G.; Come, G. M. Combust. Flame 1998, 114, 81-102
34. Bounaceur, R.; Da Costa, I.; Fournet, R.; Billaud, F.; Battin-Leclerc, F. Int. J. Chem. Kinet. 2005, 37, 25-49
35. Husson, B.; Bounaceur, R.; Tanaka, K.; Ferrari, M.; Herbinet, O.; Glaude, P. A.; Fournet, R.; Battin-Leclerc, F.; Crochet, M.; Vanhove, G. Combust. Flame 2012, 159, 1399-1416
36. Gueniche, H. A.; Glaude, P. A.; Fournet, R.; Battin-Leclerc, F. Combust. Flame 2008, 152, 245-261
37. Sarathy, S. M.; Vranckx, S.; Yasunaga, K.; Mehl, M.; Osswald, P.; Metcalfe, W. K.; Westbrook, C. K.; Pitz, W. J.; Kohse-Hoinghaus, K.; Fernandes, R. X. Combust. Flame 2012, 159, 2028-2055
38. Sirjean, B.; Fournet, R. Phys. Chem. Chem. Phys. 2013, 15, 596-611
39. Ingham, T.; Walker, R. W.; Woolford, R. E. Symp. Int. Comb. 1994, 25, 767-774
40. Muller, C.; Michel, V.; Scacchi, G.; Come, G. M. J. Chim. Phys. Phys.-Chim. Biol. 1995, 92, 1154-1178
41. Benson, S. W. Thermochemical Kinetics, 2 nd ed.; Wiley: New York, 1976.
42. Atkinson, R.; Arey, J. Chem. Rev. 2003, 103, 4605-4638
43. Nguyen, T. L.; Peeters, J.; Vereecken, L. J. Phys. Chem. A 2007, 111, 3836-3849
44. Taatjes, C. A.; Osborn, D. L.; Selby, T. M.; Meloni, G.; Trevitt, A. J.; Epifanovsky, E.; Krylov, A. I.; Sirjean, B.; Dames, E.; Wang, H. J. Phys. Chem. A 2010, 114, 3355-3370
45. Zhu, L.; Bozzelli, J. W. J. Phys. Chem. A 2003, 107, 3696-3703
46. Kee, R. J.; Rupley, F. M.; Miller, J. A. CHEMKIN II. A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics; Sandia Laboratories Report, SAND 89-8009B; Sandia National Lab: Albuquerque, NM, 1993.
47. Chaos, M.; Dryer, F. L. Int. J. Chem. Kinet. 2010, 42, 143-150
48. Hall, J. M.; Petersen, E. L. Int. J. Chem. Kinet. 2006, 38, 714-724
49. Tsang, W.; Lifshitz, A. Int. J. Chem. Kinet. 1998, 30, 621-628
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, Revision B.01; Gaussian Inc.: Wallingford, CT, 2009.
51. Mokrushin, V.; Tsang, W. Chemrate, v.1.5.2; NIST: Gaithersburg, MD, 2009.
52. Barker, J. R.; Stimac, P. J.; King, K. D.; Leitner, D. M. J. Phys. Chem. A 2006, 110, 2944-2954
53. Johnston, H. S.; Heicklen, J. J. Phys. Chem. 1962, 66, 532-533
54. Kiefer, J. H.; Katopodis, C.; Santhanam, S.; Srinivasan, N. K.; Tranter, R. S. J. Phys. Chem. A 2004, 108, 2443-2450
55. Giri, B. R.; Tranter, R. S. J. Phys. Chem. A 2007, 111, 1585-1592
56. Allara, D. L.; Shaw, R. J. Phys. Chem. Ref. Data 1980, 9, 3
57. Wang, H.; Frenklach, M. Combust. Flame 1997, 110, 173-221
58. Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221-273
59. Heyberger, B.; Belmekki, N.; Conraud, V.; Glaude, P. A.; Fournet, R.; Battin-Leclerc, F. Int. J. Chem. Kinet. 2002, 34, 666-677
60. Harding, L. B.; Klippenstein, S. J.; Georgievskii, Y. J. Phys. Chem. A 2007, 111, 3789-3801
61. Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R. J. Phys. Chem. A 2008, 112, 11598-11610
62. Battin-Leclerc, F.; Bounaceur, R.; Belmekki, N.; Glaude, P. A. Int. J. Chem. Kinet. 2006, 38, 284-302
63. Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087-1279
64. Sendt, K.; Bacskay, G. B.; Mackie, J. C. J. Phys. Chem. A 2000, 104, 1861-1875
65. Mereau, R.; Rayez, M. T.; Rayez, J. C.; Caralp, F.; Lesclaux, R. Phys. Chem. Chem. Phys. 2001, 3, 4712-4717