Kinetics of 1,2-dimethylbenzene oxidation and ignition: Experimental and detailed chemical kinetic modeling

Combustion Science and Technology

Volumn 180, Issue 10-11, 2008, Pages 1748-1771

  Gaïl, Sandro ^a   Dagaut, Philippe ^a,c   Black, Gráinne ^b   Simmie, John M ^b  

^a Centre National le la Recherche Scientifique 1C   (France)

^b NATIONAL UNIVERSITY OF IRELAND   (Ireland)

^c CNRS 1C   (France)

Author keywords

1,2 dimethylbenzene; Jet stirred reactor; Kinetic; Modeling; Shock tube; Xylene

Indexed keywords

ARGON; ATMOSPHERIC PRESSURE; ATMOSPHERIC TEMPERATURE; BENZENE; CHEMICAL OXYGEN DEMAND; CONCENTRATION (PROCESS); INERT GASES; OXIDATION; OXYGEN; RATE CONSTANTS; REACTION RATES; REGRESSION ANALYSIS; SENSITIVITY ANALYSIS; SETTLING TANKS; SHOCK WAVES; STYRENE; TOLUENE; XYLENE;

1,2-DIMETHYLBENZENE; JET-STIRRED REACTOR; KINETIC; MODELING; SHOCK-TUBE;

IGNITION;

EID: 53349121251     PISSN: 00102202     EISSN: 1563521X     Source Type: Journal    
DOI: 10.1080/00102200802258270     Document Type: Conference Paper

References (32)

1. Battin-Leclerc, F., Bounaceur, R., Belmekki, N., and Glaude, P.A. (2006) Experimental and modeling study of the oxidation of xylenes. Intl. J. Chem. Kinet., 38, 284-302.
2. Bounaceur, R., Da Costa, I., Fournet, R., Billaud, F., and Battin-Leclerc, F. (2005) Experimental and modeling study of the oxidation of toluene. Intl. J. Chem. Kinet., 37, 25-49.
3. Catoire, L., Swihart, M.T., Gail, S., and Dagaut, P. (2003) Anharmonic thermochemistry of cyclopentadiene derivatives. Intl. J. Chem. Kinet., 35, 453-463.
4. Colin, O., Pires da Cruz, A., and Jay, S. (2005) Detailed chemistry-based auto-ignition model including low temperature phenomena applied to 3-D engine calculations. Proc Combust. Instit., 30, 2649-2656.
5. Da Costa, I., Fournet, R., Billaud, F., and Battin-Leclerc, F. (2003) Experimental and modeling study of the oxidation of benzene. Intl. J. Chem. Kinet., 35, 503-524.
6. Dagaut, P., Reuillon, M., Boettner, J.-C., and Cathonnet, M. (1994) Kerosene combustion at pressures up to 40 atm: experimental study and detailed chemical kinetic modeling. Proc. Combust. Instit., 25, 919-926.
7. Dagaut, P. (2002) On the kinetics of hydrocarbons oxidation from natural gas to kerosene and diesel fuel. Phys. Chem. Chem. Phys., 4, 2079-2094.
8. Dagaut, P., Ristori, A., El Bakali, A., and Cathonnet, M. (2002b) The oxidation of n-propylbenzene: experimental results and kinetic modeling. Fuel, 81, 173-184.
9. Dagaut, P. and Cathonnet, M. (2006) The ignition, oxidation, and combustion of kerosene: A review of experimental and kinetic modelling. Prog. Energ. Combust. Sci., 32, 48-92.
10. Davidson, D.F. and Hanson, R.K. (2004) Interpreting shock tube ignition data. Intl. J. Chem. Kinet., 36, 510-523.
11. Emdee, J.L. (1991) An experimental and modeling study of the high temperature oxidation of the xylenes. Ph.D. Thesis, Princeton University.
12. Emdee, J.L., Brezinsky, K., and Glassman, I. (1991) High-temperature oxidation mechanisms of m- and p-xylene. J. Phys. Chem., 95, 1626-1635.
13. Emdee, J.L., Brezinsky, K., and Glassman, I. (1992) A kinetic model for the oxidation of toluene near 1200K, J. Phys. Chem., 96, 2151-2161.
14. Gaïl, S. (2003) Etude cinétique de l'oxydation de composés aromatiques en relation avec la composition du gazole et de l'essence: Approche expérimentale et modélisation cinétique détaillée, Thesis, University of Orléans (in French).
15. Gaïl, S. and Dagaut, P. (2005) Experimental kinetic study of the oxidation of p-xylene in a jsr and comprehensive detailed chemical kinetic modeling, Combust. Flame, 141, 281-297.
16. Gaïl S., Dagaut P. (2007) Oxidation of m-xylene in a JSR: experimental study and detailed chemical kinetic modeling. Combust. Sci. Technol., 179, 813-844.
17. Glarborg, P., Kee, RJ., Grcar, J.F., and Miller, J.A. (1986) PSR: A FORTRAN program for modeling well-stirred reactors. Report No. SAND86-8209, Sandia National Laboratories.
18. Gregory, D. and Jackson, R.A. (1999) Mechanisms for the formation of exhaust hydrocarbons in a single cylinder spark-ignition engine, fueled with deuterium-labeled ortho-, meta- and para-xylene. Combust. Flame, 118, 459-468.
19. Guibet, J.-C. (1999) Fuels and Engines, Ed. Technip, Paris.
20. Hippler, H., Seisel, S., and Troe, J. (1994) Pyrolysis of p-xylene and of 4-methylbenzyl radicals. Proc. Combust. Instit., 25, 875-882.
21. 2/Ar mixtures. J. Propul. Power, 18, 363-371.
22. Kee, R.J., Rupley, F.M., and Miller, J.A. (1991) Thermodynamic data base, Sandia National Laboratories, Livermore, CA, Report No. SAND87-8215.
23. Lutz, A.E, Kee, R.J., and Miller, J.A. (1988) Senkin: A Fortran program for predicting homogeneous gas phase chemical kinetics with sensitivity analysis. Sandia Report No. SAND87-8248, Sandia National Laboratories, Livermore, CA.
24. Morley, C. Gaseq version 0.76, (http://www.gaseq.co.uk).
25. Muller, C., Michel, V., Scacchi, G,. And Come, G.M. (1995) THERGAS: A computer program for the evaluation of thermochemical data of molecules and free radicals in the gas phase. J. Chim. Phys. Phys. Chim. Biol., 92, 1154-1178.
26. Simmie, J.M. (2003) Detailed chemical kinetic models for the combustion of hydrocarbon fuels. Prog. Energ. Combust. Sci., 29, 599-634.
27. Smith, J.M., Simmie, J.M., and Curran, H.J. (2005) Autoignition of heptanes; experiments and modelling. Int. J. Chem. Kinet., 37, 728-736.
28. Roth, W.R., Bierman, M., and Dekker, H. (1978) Chem. Ber., 111, 3892.
29. Roth, W.R. and Scholtz, B.P. (1981) Chem. Ber., 114, 3741.
30. Roubaud, A., Minetti, R., and Sochet, L.-R. (2000) Oxidation and combustion of low alkylbenzenes at high pressure: comparative reactivity and auto-ignition. Combust. Flame, 121, 535-541.
31. Tan, Y., Dagaut, P., Cathonnet, M., and Boettner J.-C. (1994) Acetylene oxidation in a JSR from 1 to 10atm and comprehensive kinetic modeling. Combust. Sci. Technol., 102, 21-55.
32. Tsang, W. and Cui, J.P. (1990) Homogeneous gas-phase decyclization of tetralin and benzocyclobutene. J. Am. Chem. Soc., 112, 1665-1671.