A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation

Combustion and Flame

Volumn 160, Issue 11, 2013, Pages 2291-2318

  Somers, Kieran P ^a   Simmie, John M ^a   Gillespie, Fiona ^a   Conroy, Christine ^a   Black, Gráinne ^a   Metcalfe, Wayne K ^a   Battin Leclerc, Frédérique ^b   Dirrenberger, Patricia ^b   Herbinet, Olivier ^b   Glaude, Pierre Alexandre ^b   Dagaut, Philippe ^c   Togbé, Casimir ^c   Yasunaga, Kenji ^d   Fernandes, Ravi X ^e   Lee, Changyoul ^e   Tripathi, Rupali ^e   Curran, Henry J ^a  

^a NATIONAL UNIVERSITY OF IRELAND   (Ireland)

^b UNIVERSITÉ DE LORRAINE   (France)

^c Institut de Combustion   (France)

^d NATIONAL DEFENSE ACADEMY   (Japan)

^e RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

2,5 Dimethylfuran; Biofuel; Detailed chemical kinetic modelling; Jet stirred reactor; Laminar burning velocity; Shock tube

Indexed keywords

ARGON; ATMOSPHERIC CHEMISTRY; ATMOSPHERIC PRESSURE; ATOMS; BIOFUELS; COMBUSTORS; CRACKING (CHEMICAL); FIGHTER AIRCRAFT; FREE RADICAL REACTIONS; HEAT FLUX; HYDROGEN; IGNITION; KETONES; KINETIC THEORY; KINETICS; MIXTURES; MOLECULAR OXYGEN; REACTION INTERMEDIATES; SHOCK TUBES; VELOCITY; VELOCITY MEASUREMENT;

2,5-DIMETHYLFURAN; DETAILED CHEMICAL KINETIC; EXPERIMENTAL FACILITIES; HYDROXYL RADICAL ADDITION; INTERMEDIATE TEMPERATURES; JET STIRRED REACTOR; LAMINAR BURNING VELOCITY; UNIMOLECULAR DECOMPOSITIONS;

ATMOSPHERIC TEMPERATURE;

ACETIC ACID DERIVATIVE; BIOFUEL; FURAN; HYDROGEN; HYDROXYL RADICAL; KETONE DERIVATIVE; VINYL DERIVATIVE;

ARTICLE; ATMOSPHERIC PRESSURE; BURN; COMBUSTION; DECOMPOSITION; HIGH TEMPERATURE; KINETICS; PRIORITY JOURNAL; PYROLYSIS; STIRRED REACTOR;

EID: 84883049234     PISSN: 00102180     EISSN: 15562921     Source Type: Journal    
DOI: 10.1016/j.combustflame.2013.06.007     Document Type: Article

References (89)

1. Renewable Energy Policy Network for the 21st Century, Renewables 2012 Global Status Report.http://www.map.ren21.net/GSR/GSR2012.pdf.
2. Fargione J., Hill J., Tilman D., Polasky S., Hawthorne P. Science 2008, 319(5867):1235-1238.
3. Searchinger T., Heimlich R., Houghton R.A., Dong F., Elobeid A., Fabiosa J., Tokgoz S., Hayes D., Yu T.-H. Science 2008, 319(5867):1238-1240.
4. Zhao H., Holladay J.E., Brown H.M., Zhang Z.C. Science 2007, 316(5831):1597-1600.
5. Su Y., Brown H.M., Huang X., Zhou X., Amonette J.E., Zhang Z.C. Appl. Catal., A 2009, 361(1-2):117-122.
6. Rosatella A.A., Simeonov S.P., Frade R.F.M., Afonso C.M. Green Chem. 2011, 13(4):754-793.
7. Román-Leshkov Y., Barrett C.J., Liu Z.Y., Dumesic J.A. Nature 2007, 447(7147):982-985.
8. Binder J.B., Raines R.T. J. Am. Chem. Soc. 2009, 131(5):1979-1985.
9. Thananatthanachon T., Rauchfuss T.B. Angew. Chem. 2010, 122(37):6766-6768.
10. Chidambaram M., Bell A.T. Green Chem. 2010, 12(7):1253-1262.
11. Simmie J.M., Würmel J. ChemSusChem 2013, 6(1):36-41.
12. Zhong S., Daniel R., Xu H., Zhang J., Turner D., Wyszynski M.L., Richards P. Energy Fuels 2010, 24(5):2891-2899.
13. Daniel R., Tian G., Xu H., Wyszynski M.L., Wu X., Huang Z. Fuel 2011, 90(2):449-458.
14. Daniel R., Wei L., Xu H., Wang C., Wyszynski M.L., Shiau S. Energy Fuels 2012, 26(11):6661-6668.
15. Wu X., Huang Z., Jin C., Wang X., Zheng B., Zhang Y., Wei L. Energy Fuels 2009, 23(9):4355-4362.
16. Wu X., Huang Z., Jin C., Wang X., Wei L. Combust. Sci. Technol. 2010, 183:220-237.
17. Wu X., Huang Z., Wang X., Jin C., Tang C., Wei L., Law C.K. Combust. Flame 2011, 158(3):539-546.
18. Tian G., Daniel R., Li H., Xu H., Shuai S., Richards P. Energy Fuels 2010, 24(7):3898-3905.
19. de Goey L.P.H., van Maaren A., Quax R.M. Combust. Sci. Technol. 1993, 92(1-3):201-207.
20. Grela M.A., Amorebieta V.T., Colussi A.J. J. Phys. Chem. 1985, 89(1):38-41.
21. Lifshitz A., Tamburu C., Shashua R. J. Phys. Chem. A 1998, 102(52):10655-10670.
22. Liu R., Zhou X., Zhai L. J. Comput. Chem. 1998, 19(2):240-249.
23. Liu R., Zhou X., Zuo T. Chem. Phys. Lett. 2000, 325(4):457-464.
24. Sendt K., Backsay G.B., Mackie J.C. J. Phys. Chem. A 2000, 104(9):1861-1875.
25. Lifshitz A., Bidani M., Bidani S. J. Phys. Chem. 1986, 90(21):5373-5377.
26. Lifshitz A., Tamburu C., Shashua R. J. Phys. Chem. A 1997, 101(6):1018-1029.
27. Organ P., Mackie J.C. J. Chem. Soc., Faraday Trans. 1991, 87(6):81-823.
28. Simmie J.M., Curran H.J. J. Phys. Chem. A 2009, 113(17):5128-5137.
29. Simmie J.M., Metcalfe W.K. J. Phys. Chem. A 2011, 115(32):8877-8888.
30. P. Friese, T. Bentz, M. Olzmann, J. Simmie, in: Proceedings of the European Combustion Meeting, 2011.
31. Friese P., Simmie J.M., Olzmann M. Proc. Combust. Inst. 2013, 34(1):233-239.
32. Sirjean B., Fournet R. Phys. Chem. Chem. Phys. 2013, 15(2):596-611.
33. Sirjean B., Fournet R. Proc. Combust. Inst. 2013, 34(1):241-249.
34. Sirjean B., Fournet R. J. Phys. Chem. A 2012, 116(25):6675-6684.
35. Zhu L., Bozzelli J.W. J. Phys. Chem. A. 2003, 107(19):3696-3703.
36. Xu Z.F., Lin M.C. J. Phys. Chem. A 2006, 110(4):1672-1677.
37. Gómez I., Rodríguez E., Reguero M. J. Mol. Struct. 2006, 767(1-3):11-18.
38. Wu X., Huang Z., Yuan T., Zhang K., Wei L. Combust. Flame 2009, 156(7):1365-1376.
39. Djokic M., Carstensen H-H., Van Geem K.M., Marin G.B. Proc. Combust. Inst. 2013, 34(1):251-258.
40. Sirjean B., Fournet R., Glaude P.-A., Battin-Leclerc F., Wang W., Oehlschlaeger M.A. J. Phys. Chem. A 2013, 117(7):1371-1392.
41. 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., Curran H.J. Proc. Combust. Inst. 2013, 34(1):225-232.
42. Hidaka Y., Shiba S., Takuma H., Suga M. Int. J. Chem. Kinet. 1985, 17(4):441-453.
43. Hidaka Y., Nakamura T., Miyauchi A., Shiraishi T., Kawano H. Int. J. Chem. Kinet. 1989, 21(8):643-666.
44. Hidaka Y., Hattori K., Okuno T., Inami K., Abe T., Koike T. Combust. Flame 1996, 107(4):401-417.
45. Hidaka Y., Kimura K., Hattori K., Okuno T. Combust. Flame 1996, 106(1-2):155-167.
46. M Smith J., Simmie J.M., Curran H.J. Int. J. Chem. Kinet. 2005, 37(12):728-736.
47. C. Morley, GasEq, Version 0.76, 2004. http//www.gaseq.co.uk
48. Vranckx S., Heufer K.A., Lee C., Olivier H., Schill L., Kopp W.A., Leonhard K., Taatjes C.A., Fernandes R.X. Combust. Flame 2011, 158(8):1444-1455.
49. Lee C., Vranckx S., Heufer K.A., Khomik S.V., Uygun Y., Olivier H., Fernandes R.X. Z. Phys. Chem. 2012, 226(1):1-28.
50. Heufer K., Olivier H. Shock Waves 2010, 20(4):307-316.
51. Dagaut P., Cathonnet M., Rouan JP., Foulatier R., Quilgars A., Boettner J.C., Gaillard F., James H. J. Phys. E - Sci. Instrum. 1986, 19(3):207-209.
52. Dayma G., Hadj Ali H., Dagaut P. Proc. Combust. Inst. 2007, 31(1):411-418.
53. Dagaut P., Sarathy S.M., Thomson M.J. Proc. Combust. Inst. 2009, 32(1):229-237.
54. Dubreuil A., Foucher F., Mounaïm-Rouselle C., Dayma G., Dagaut P. Proc. Combust. Inst. 2007, 31(2):2879-2886.
55. Dirrenberger P., Le Gall H., Bounaceur R., Herbinet O., Glaude P.A., Konnov A.A., Battin-Leclerc F. Energy Fuels 2011, 25(9):3875-3884.
56. Gillespie F., Metcalfe W.K., Dirrenberger P., Herbinet O., Glaude P.A., Battin-Leclerc F., Curran H.J. Energy 2012, 43(1):140-145.
57. Chemkin-Pro, Reaction Design Inc.San Diego, CA.
58. Montgomery J.A., Frisch M.J., Ochterski J.W., Petersson G.A. J. Chem. Phys. 2000, 112(15):6532-6542.
59. Ochterski J.W., Petersson G.A., Montgomery J.A. J. Chem. Phys. 1996, 104(7):2598-2619.
60. Curtiss L.A., Raghavachari K., Redfern P.C., Rassolov V., Pople J.A. J. Chem. Phys. 1998, 109(18):7764-7776.
61. Gaussian 09, Revision C.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels,. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingford CT, 2009.
62. Barker J.R. Int. J. Chem. Kinet. 2001, 33(4):232-245.
63. Mousavipour S.H., Ramazani S., Shahkolahi Z. J. Phys. Chem. A 2009, 113(12):2838-2846.
64. Goldsmith C.F., Klippenstein S.J., Green W.H. Proc. Combust. Inst. 2011, 33(1):273-282.
65. da Silva G., Bozzelli J.W. Proc. Combust. Inst. 2009, 32(1):287-294.
66. da Silva G., Hamdam M.R., Bozzelli J.W. J. Chem. Theory Comput. 2009, 5(12):3185-3194.
67. Sakai Y., Miyoshi A., Koshi M., Pitz W.K. Proc. Combust. Inst. 2009, 32(1):411-418.
68. Metcalfe W.K., Dooley S., Dryer F.L. J. Phys. Chem. A 2011, 25(11):4915-4936.
69. Curran H.J. Int. J. Chem. Kinet. 2006, 38(4):250-275.
70. Rissanen M.P., Amedro D., Eskola A.J., Kurten T., Timonen R.S. J. Phys. Chem. A 2012, 116(16):3969-3978.
71. Murakami Y., Oguchi T., Hashimoto K., Nosaka Y. J. Phys. Chem. A 2007, 111(50):13200-13208.
72. Allara D.L., Shaw R. J. Phys. Chem. Ref. Data 1980, 9(3):523-559.
73. Simmie J.M., Somers K.P., Yasunaga K., Curran H.J. Int. J. Chem. Kinet. 2013, 45(8):531-541.
74. Tian Z., Yuan T., Fournet R., Glaude P.-A., Sirjean B., Battin-Leclerc R., Zhang K., Qi F. Combust. Flame 2011, 158(4):756-773.
75. Healy D., Donato N.S., Aul C.J., Petersen E.L., Zinner C.M., Bourque G., Curran H.J. Combust. Flame 2010, 157(8):1526-1539.
76. Donato N., Aul C., Petersen E., Zinner C., Curran H., Bourque G. J. Eng. Gas Turb. Power 2010, 132:051502.
77. Healy D., Donato N.S., Aul C.J., Petersen E.L., Zinner C.M., Bourque G., Curran H.J. Combust. Flame 2010, 157(8):1540-1551.
78. Healy D., Kalitan D.M., Aul C.J., Petersen E.L., Bourque G., Curran H.J. Energy Fuels 2010, 24(3):1521-1528.
79. Healy D., Kopp M.M., Polley N.L., Petersen E.L., Bourque G., Curran H.J. Energy Fuels 2010, 24(3):1617-1627.
80. Y. Kochar, J. Seitzman, T. Lieuwen, W.K. Metcalfe, S.M. Burke, H.J. Curran, M. Krejci, W. Lowry, E. Petersen, G. Bourque, ASME Paper GT2011-45122, 56th ASME Turbo Expo, 2011.
81. W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran, Int. J. Chem. Kinet, http://dx.doi.org/10.1002/kin.20802.
82. A. Kéromnès, W.K. Metcalfe, N. Donohoe, H.J. Curran, W.J. Pitz, Detailed chemical kinetic model for H2 and H2/CO (syngas) mixtures at elevated pressure, in: 7th US Nat. Meeting of the Comb. Inst, Atlanta, 21-23/03/2011.
83. Kéromnès A., Metcalfe W.K., Heufer K.A., Donohoe N., Das A.K., Sung C.J., Herzler J., Naumann C., Griebel P., Mathieu O., Krejci M.C., Petersen E.L., Pitz W.J., Curran H.J. Combust. Flame 2013, 160:995-1011.
84. Feller D., Simmie J.M. J. Phys. Chem. A 2013, 116(47):11768-11775.
85. Simmie J.M., Somers K.P., Metcalfe W.K., Curran H.J. J. Chem. Thermodyn. 2013, 58:117-128.
86. W.H. Green, J.W. Allen, R.W. Ashcraft, G.J. Beran, C.A. Class, C. Gao, C.F. Goldsmith, M.R. Harper, A. Jalan, G.R. Magoon, D.M. Matheu, S.S. Merchant, J.D. Mo, S. Petway, S. Raman, S. Sharma, J. Song, K.M. Van Geem, J. Wen, R.H. West, A. Wong, H. Wong, P.E. Yelvington, J. Yu; RMG - Reaction Mechanism Generator v3.3 2011. http://rmg.sourceforge.net/.
87. Rice F.O., Herzfeld K.F. J. Phys. Colloid Chem. 1951, 55(6):975-987.
88. Chaos M., Dryer F.L. Int. J. Chem. Kinet. 2010, 42(3):143-150.
89. Kelly A.P., Law C.K. Combust. Flame 2009, 156(9):1844-1851.