Primary Pyrolysis and Oxidation Reactions of Linear and Branched Alkanes

Industrial and Engineering Chemistry Research

Volumn 36, Issue 8, 1997, Pages 3336-3344

  Ranzi, E ^a   Faravelli, T ^a   Gaffuri, P ^a   Garavaglia, E ^a   Goldaniga, A ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMBUSTION; ETHYLENE; INTERNAL COMBUSTION ENGINES; OXIDATION; PYROLYSIS; REACTION KINETICS;

BRANCHED ALKANES; LINEAR ALKANES;

PARAFFINS;

EID: 0031197328     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie960603c     Document Type: Article

References (42)

1. Baldwin, R. R.; Bennet, J. P.; Walker. R. W. Addition of n-pentane to slowly reacting mixtures of hydrogen + oxygen at 480°C. J. Chem Soc., Faraday Trans. 1 1980, 76, 1075-1098.
2. Baldwin, R. R.; Hisham, M. W. M.; Walker, R. W. Arrhenius parameters of elementary reactions involved in oxidation of neopentane. J. Chem. Soc., Faraday Trans. 1 1982, 78, 1615.
3. Benson, S. W. Thermochemical Kinetics; John Wiley and Sons: New York, 1976.
4. Benson, S. W. Combustion, a chemical and kinetic view. Twenty-First Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1986, pp 703-711.
5. Blurock, E. S. Computer-aided synthesis design at RISC-Linz: Automatic extraction and use of reaction classes. J. Chem. Inf. Comput. Sci. 1990, 30, 505-510.
6. Blurock, E. S. Reaction: Automatic generation, analysis and reduction of complex detailed mechanisms in combustion modeling. Twenty-Sixth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1996; WIPP 4-038.
7. Callahan. C. V.; Held, T. J.; Dryer, F. L.; Minetti, R.; Ribaucour, M.; Sochet, L. R.; Faravelli, T.; Gaffuri, P.; Ranzi, E. Experimental Data and Kinetic Modeling of Primary Reference Fuel Mixtures. Twenty-Sixth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1996; Paper 19-227.
8. Chevalier, C.; Warnatz, J.; Melenk, H. Automatic generation of reaction mechanism for description of oxidation of higher hydrocarbons. Ber. Bunsen-Ges. Phys. Chem. 1990, 94, 1362-1367.
9. Chevalier, C.; Pitz, W. J.; Westbrook, C. K.; Melenk, H. Hydrocarbon ignition: Automatic generation of reaction mechanism and applications to modeling of engine knock. Twenty-Fourth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1992; pp 93-101.
10. Clymans, P. J.; Froment, G. F. Computer generation of reaction paths and rate equations in the thermal cracking of normal and branched paraffines. Comput. Chem. Eng. 1984, 8 (2), 137-142.
11. Come, G. M. The use of computers in the analysis and simulation of complex reactions. In Comprehensive Chemical Kinetics; Bamford, C. H., Tipper, C. F. H., Eds.; Elsevier Science Publishers B. V.: Amsterdam, 1982, Vol. 24, pp 249-332.
12. Come, G. M.; Warth, V.; Glaude, P. A.; Fournet, R.; Battin Leclerc, F.; Scacchi, G. Computer aided design of gas-phase oxidation mechanisms. Application to the modeling of n-heptane and isooctane oxidation. Twenty-Sixth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1996; Paper 19-229.
13. Dente, M.; Ranzi, E. Mathematical modeling of hydrocarbon pyrolysis reactions. In Pyrolysis: Theory and industrial practice; Albright, L. F., Crynes, B. L., Corcoran, W. H., Eds.; Academic Press: New York, 1983; pp 133-175.
14. Di Maio, F. P.; Lignola, P. G. KING, a Kinetic Network Generator. Chem. Eng. Sci. 1992, 47 (9) 2713-2718.
15. Froment, G. F. Kinetics and reactor design in the thermal cracking for olefins production. Chem. Eng. Sci. 1992, 47 (9) 2163-2177.
16. Gaffuri, P.; Faravelli, T.; Ranzi, E.; Cernansky, N. P.; Miller, D. L.; D'Anna, A.; Ciajolo, A. A comprehensive kinetic model for the low temperature oxidation of hydrocarbons. Submitted for publication in AIChE J., 1996.
17. Hillewaert, L. P.; Dierickx, J. L.; Froment, G. F. Computer generation of reaction schemes and rate equations for thermal cracking. AIChE J. 1988, 34 (1), 17-24.
18. Knox, J. H.; Kinnear, C. G. The mechanism of combustion of pentane in the gas phase between 250 and 400°C. Fourteenth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1972; pp 217-227.
19. Leppard, W. R. The autoignition chemistries of primary reference fuels, olefin/paraffin binary mixtures, and non-linear octane blending. SAE Tech. Pap. Ser. 1992, No. 922325
20. Liguras, D. K.; Allen, D. T. Comparison of lumped and molecular modeling of hydropyrolysis. Ind. Eng. Chem. Res. 1992, 31, 45-53.
21. Morley, C. A fundamentally based correlation between alkane structure and octane number. Combust. Sci. Technol. 1987, 55, 115-123.
22. Pilling, M. J. Elementary reactions in combustion processes. In From molecular dynamics to combustion chemistry; Carrà, S., Rahmam, N., Eds.; World Scientific Publishing: Singapore, 1992; pp 159-176.
23. Pollard, R. T. Hydrocarbons. In Comprehensive Chemical Kinetics; Bamford, C. J., Tipper, C. F. H., Eds.; Elsevier: Amsterdam, 1977; Vol. 17, pp 249-367.
24. Quann, R. J.; Jaffe, S. B. Structure-Oriented Lumping. Describing the Chemistry of Complex Hydrocarbon Mixtures. Ind. Eng. Chem. Res. 1992, 31, 2483-2497.
25. Quann, R. J.; Jaffe, S. B. Building useful models of complex reaction systems in petroleum refining. Chem. Eng. Sci. 1996, 51 (10), 1615-1635
26. Ranzi, E.; Dente, M.; Pierucci, S.; Biardi; G. Initial products distributions from pyrolysis of linear and branched paraffins. Ind. Eng. Chem. Fundam. 1983, 22, 132-139.
27. Ranzi, E.; Dente, M.; Faravelli, T.; Pennati, G. Prediction of kinetic parameters for hydrogen abstraction reactions. Combust. Sci. Technol. 1994, 95, 1-50.
28. Ranzi, E.; Faravelli, T.; Gaffuri, P.; Sogaro, A. Low temperature combustion: Automatic generation of primary oxidation reactions and lumping procedures. Combust. Flame 1995, 102, 179-192.
29. Sahetchian, K. A.; Blin, N.; Rigny, R.; Seydi, A.; Murat, M. The oxidation of n-butane and n-heptane in a CFR engine. Isomerization reactions and delay of autoignition. Combust. Flame 1990, 79, 242-249.
30. Tanaka, S.; Arai, Y.; Saito, S. Simulation of initial product distributions from pyrolysis of branched alkanes. J. Chem. Eng. Jpn. 1975, 8 (4), 305-309.
31. Tanaka, S.; Arai, Y.; Saito, S. Simulation for high conversion pyrolysis of branched alkanes. J. Chem. Eng. Jpn. 1976, 9 (2), 161-163.
32. Tomlin, A. S.; Turanyi, T.; Pilling, M. J. Mathematical tools for the construction, investigation and reduction of combustion mechanisms. In Comprehensive Chemical Kinetics Series; Pilling, M. J., Ed.; Elsevier Science Publishers B. V.: Amsterdam, 1995.
33. Vynckier, E.; Froment, G. F. Modeling of the kinetics of complex processes based upon elementary steps. In Kinetic and thermodynamic lumping of multicomponent mixtures; Astarita, G., Sandler, S. I., Eds.; Elsevier Science Publishers B. V.: Amsterdam, 1991, pp 131-162.
34. Walker, R. W. Temperature coefficients for the reactions of hydroxyl radicals with alkanes between 300 and 1000 K. Int. J. Chem. Kinet. 1985, 17 (6), 573-582.
35. 2 radicals in combustion chemistry. Twenty-Second Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1988; pp 883-892.
36. Warnatz, J. Chemistry of high temperature combustion of alkanes up to octane. Twentieth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1984; pp 845-856.
37. Westbrook, C. K.; Dryer, F. C. Chemical kinetic modeling of hydrocarbon combustion. Prog. Energy Combust. Sci. 1984, 10, 1-57.
38. Westbrook, C. K.; Warnatz, J.; Pitz, W. J. A detailed chemical kinetic reaction mechanism for the oxidation of isooctane and n-heptane over an extended temperature range and its application to analysis of engine knock. Twenty-Second Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1988; pp 893-901.
39. Westbrook, C. K.; Pitz, W. J.; Leppard, W. R. The autoignition chemistry of paraffinic fuels and pro-knock and anti-knock additives: A detailed chemical kinetic study. SAE Tech. Pap. Ser. 1991, No. 912314.
40. Willems, P. A.; Froment, G. F. Kinetic modeling of thermal cracking of hydrocarbons. Ind. Eng. Chem. Res. 1988, 27, 1959-1971.
41. Wood, C. H. The oxidation of n-pentane and 1-pentene in the low temperature and negative temperature coefficient regions. Master's thesis, Drexel University, 1994.
42. Yoneda, Y. CHEMOGRAM, a computer program package for chemical logic. Part 2. A computer program package for the analysis, creation, and estimation of generalized reactions-GRACE. I. Generation of elementary reaction network in radical reactions-A/GRACE. Bull. Chem. Soc. Jpn. 1979, 52 (1), 8-14.