Lumping and reduction of detailed kinetic schemes: An effective coupling

Industrial and Engineering Chemistry Research

Volumn 53, Issue 22, 2014, Pages 9004-9016

  Stagni, Alessandro ^a   Cuoci, Alberto ^a   Frassoldati, Alessio ^a   Faravelli, Tiziano ^a   Ranzi, Eliseo ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMBUSTION; COMPUTATIONAL FLUID DYNAMICS; DIESEL FUELS; KINETIC PARAMETERS; KINETIC THEORY;

COMPUTATIONAL ADVANTAGES; DETAILED KINETIC MECHANISMS; GENERAL APPLICATIONS; HYDROCARBON MOLECULES; LAMINAR DIFFUSION FLAMES; MULTIDIMENSIONAL SYSTEMS; PYROLYSIS AND COMBUSTIONS; REDUCTION TECHNIQUES;

HEPTANE;

EID: 84901936065     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie403272f     Document Type: Article

References (60)

1. Lu, T. F.; Law, C. K. Toward accommodating realistic fuel chemistry in large-scale computations Prog. Energy Combust. Sci. 2009, 35 (2) 192-215
2. Smith, G. P.; Golden, D. M.; Frenklach, M.; Moriarty, N. W.; Eiteneer, B.; Goldenberg, M.; Bowman, C. T.; Hanson, R. K.; Song, S.; Gardiner, W. C.; Lissianski, V. V.; Qin, Z. GRI 3.0 Kinetic Mechanism. http://www.me.berkeley. edu/gri-mech/.
3. Chemical-Kinetic Mechanisms for Combustion Applications. http://web.eng.ucsd.edu/mae/groups/combustion/mechanism.html (accessed Oct. 2013).
4. Westbrook, C. K.; Pitz, W. J.; Herbinet, O.; Curran, H. J.; Silke, E. J. A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-Alkane hydrocarbons from n-octane to n-hexadecane Combust. Flame 2009, 156 (1) 181-199
5. Herbinet, O.; Pitz, W. J.; Westbrook, C. K. Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate Combust. Flame 2008, 154 (3) 507-528
6. Huang, H.; Fairweather, M.; Griffiths, J. F.; Tomlin, A. S.; Brad, R. B. A systematic lumping approach for the reduction of comprehensive kinetic models Proc. Combust. Inst. 2005, 30, 1309-1316
7. Altgelt, K. H.; Boduszynski, M. M. Composition and analysis of heavy petroleum fractions; M. Dekker: New York, 1994; Part ix, p 495.
8. Oehlschlaeger, M. A.; Shen, H. P. S.; Frassoldati, A.; Pierucci, S.; Ranzi, E. Experimental and kinetic modeling study of the pyrolysis and oxidation of decalin Energy Fuels 2009, 23 (3) 1464-1472
9. Fournet, R.; Warth, V.; Glaude, P. A.; Battin-Leclerc, F.; Scacchi, G.; Côme, G. M. Automatic reduction of detailed mechanisms of combustion of alkanes by chemical lumping Int. J. Chem. Kinetics 2000, 32 (1) 36-51
10. Ranzi, E.; Dente, M.; Goldaniga, A.; Bozzano, G.; Faravelli, T. Lumping procedures in detailed kinetic modeling of gasification, pyrolysis, partial oxidation and combustion of hydrocarbon mixtures Prog. Energy Combust. Sci. 2001, 27 (1) 99-139
11. Westbrook, C. K.; Warnatz, J. r.; Pitz, W. J. A detailed chemical kinetic reaction mechanism for the oxidation of iso-octane and n-heptane over an extended temperature range and its application to analysis of engine knock Symp. (Int.) Combust. 1989, 22 (1) 893-901
12. Chevalier, C.; Pitz, W. J.; Warnatz, J.; Westbrook, C. K.; Melenk, H. Hydrocarbon ignition: Automatic generation of reaction mechanisms and applications to modeling of engine knock Symp. (Int.) Combust. 1992, 24 (1) 93-101
13. Steele, Jr., G. L.; Richard, P. G. The evolution of Lisp. In The second ACM SIGPLAN conference on History of programming languages; ACM: New York, NY, 1993; pp 231-270.
14. Blurock, E. S. Reaction: System for Modeling Chemical Reactions J. Chem. Inf. Comput. Sci. 1995, 35 (3) 607-616
15. Ranzi, E.; Faravelli, T.; Gaffuri, P.; Sogaro, A. Low-Temperature Combustion-Automatic-Generation of Primary Oxidation Reactions and Lumping Procedures Combust. Flame 1995, 102 (1-2) 179-192
16. 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 iso-octane oxidation Symp. (Int.) Combust. 1996, 26 (1-2) 755-762
17. Broadbelt, L. J.; Stark, S. M.; Klein, M. T. Computer generated reaction modelling: Decomposition and encoding algorithms for determining species uniqueness Comput. Chem. Eng. 1996, 20 (2) 113-129
18. Susnow, R. G.; Dean, A. M.; Green, W. H.; Peczak, P.; Broadbelt, L. J. Rate-based construction of kinetic models for complex systems J. Phys. Chem. A 1997, 101 (20) 3731-3740
19. Warth, V.; Battin-Leclerc, F.; Fournet, R.; Glaude, P. A.; Come, G. M.; Scacchi, G. Computer based generation of reaction mechanisms for gas-phase oxidation Comput. Chem. 2000, 24 (5) 541-560
20. Matheu, D. M.; Dean, A. M.; Grenda, J. M.; Green, W. H. Mechanism generation with integrated pressure dependence: A new model for methane pyrolysis J. Phys. Chem. A 2003, 107 (41) 8552-8565
21. Glaude, P. A.; Battin-Leclerc, F.; Fournet, R.; Warth, V.; Come, G. M.; Scacchi, G. Construction and simplification of a model for the oxidation of alkanes Combust. Flame 2000, 122 (4) 451-462
22. Dagaut, P.; Reuillon, M.; Cathonnet, M. High Pressure Oxidation of Liquid Fuels From Low to High Temperature. 1. n-Heptane and iso-Octane Combust. Sci. Technol. 1993, 95 (1-6) 233-260
23. Lindstedt, R. P.; Maurice, L. Q. Detailed kinetic modelling of n-heptane combustion Combust. Sci. Technol. 1995, 107 (4-6) 317-353
24. Curran, H. J.; Gaffuri, P.; Pitz, W. J.; Westbrook, C. K. A Comprehensive Modeling Study of n-Heptane Oxidation Combust. Flame 1998, 114 (1,Äì2) 149-177
25. Simmie, J. M. Detailed chemical kinetic models for the combustion of hydrocarbon fuels Prog. Energy Combust. Sci. 2003, 29 (6) 599-634
26. Battin-Leclerc, F. Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates Prog. Energy Combust. Sci. 2008, 34 (4) 440-498
27. Zádor, J.; Taatjes, C. A.; Fernandes, R. X. Kinetics of elementary reactions in low-temperature autoignition chemistry Prog. Energy Combust. Sci. 2011, 37 (4) 371-421
28. Kouri, T. M.; Crabtree, J. D.; Huynh, L.; Dean, A. M.; Mehta, D. P. RCARM: Reaction classification using automated reaction mapping Int. J. Chem. Kinetics 2013, 45 (2) 125-139
29. Ranzi, E.; Frassoldati, A.; Granata, S.; Faravelli, T. Wide-range kinetic modeling study of the pyrolysis, partial oxidation, and combustion of heavy n-Alkanes Ind. Eng. Chem. Res. 2005, 44 (14) 5170-5183
30. Jacob, S. M.; Gross, B.; Voltz, S. E.; Weekman, V. W. A lumping and reaction scheme for catalytic cracking AIChE J. 1976, 22 (4) 701-713
31. Turanyi, T.; Berces, T.; Vajda, S. Reaction-Rate Analysis of Complex Kinetic Systems Int. J. Chem. Kinetics 1989, 21 (2) 83-99
32. Li, G.; Rabitz, H. A General-Analysis of Exact Lumping in Chemical-Kinetics Chem. Eng. Sci. 1989, 44 (6) 1413-1430
33. Tomlin, A. S.; Turányi, T.; Pilling, M. J., Mathematical tools for the construction, investigation and reduction of combustion mechanisms. In Comprehensive Chemical Kinetics; Pilling, M. J., Ed. Elsevier, 1997; Vol. 35, pp 293-437.
34. Wei, J.; Kuo, J. C. W. Lumping Analysis in Monomolecular Reaction Systems. Analysis of the Exactly Lumpable System Ind. Eng. Chem. Fundam. 1969, 8 (1) 114-123
35. Ranzi, E.; Frassoldati, A.; Grana, R.; Cuoci, A.; Faravelli, T.; Kelley, A. P.; Law, C. K. Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels Prog. Energy Combust. Sci. 2012, 38 (4) 468-501
36. Ciezki, H. K.; Adomeit, G. Shock-tube investigation of self-ignition of n-heptane-Air mixtures under engine relevant conditions Combust. Flame 1993, 93 (4) 421-433
37. Vasu, S. S.; Davidson, D. F.; Hong, Z.; Vausdevan, V.; Hanson, R. K. n-Dodecane oxidation at high-pressures: Measurements of ignition delay times and OH concentration time-histories Proc. Combust. Inst. 2009, 21 (1) 173-180
38. Davidson, D. F.; Hong, Z.; Pilla, G. L.; Farooq, A.; Cook, R. D.; Hanson, R. K. Multi-species time-history measurements during n-dodecane oxidation behind reflected shock waves Proc. Combust. Inst. 2011, 33 (1) 151-157
39. Ranzi, E.; Gaffuri, P.; Faravelli, T.; Dagaut, P. A Wide-Range Modeling Study of n -Heptane Oxidation Combust. Flame 1995, 103 (1-2) 91-106
40. Mze-Ahmed, A.; Hadj-Ali, K.; Dagaut, P.; Dayma, G. Experimental and Modeling Study of the Oxidation Kinetics of n-Undecane and n-Dodecane in a Jet-Stirred Reactor Energy Fuels 2012, 26 (7) 4253-4268
41. Li, B.; Liu, N.; Zhao, R.; Egolfopoulos, F. N.; Zhang, H. Extinction Studies of Flames of Heavy Neat Hydrocarbons and Practical Fuels J. Propul. Power 2013, 29 (2) 352-361
42. Wang, H.; Dames, E.; Sirjean, B.; Sheen, D. A.; Tangko, R.; Violi, A.; Lai, J. Y. W.; Egolfopoulos, F. N.; Davidson, D. F.; Hanson, R. K.; Bowman, C. T.; Law, C. K.; Tsang, W.; Cernansky, N. P.; Miller, D. L.; Lindstedt, R. P. JetSurF version 2.0: A high-temperature chemical kinetic model of n-Alkane (up to n-dodecane), cyclohexane, and methyl-, ethyl-, n-propyl and n-butyl-cyclohexane oxidation at high temperatures. http://melchior.usc.edu/ JetSurF/JetSurF2.0, 2010, (accessed Oct. 2013).
43. Li, B.; Zhang, H.; Egolfopoulos, F. N. Laminar flame propagation of atmospheric iso-cetane/air and decalin/air mixtures Combust. Flame 2014, 161 (1) 154-161
44. Wang, H.; Frenklach, M. Detailed Reduction of Reaction-Mechanisms for Flame Modeling Combust. Flame 1991, 87 (3-4) 365-370
45. Lu, T. F.; Law, C. K. Linear-time reduction of large kinetic mechanisms with directed relation graph: n-heptane and iso-octane Combust. Flame 2005, 144, 24-36
46. D'Errico, G.;; Lucchini, T.;; Stagni, A.;; Frassoldati, A.;; Faravelli, T.;; Ranzi, E. Reduced Kinetic Mechanisms for Diesel Spray Combustion Simulations. SAE Technical Paper, 2013.
47. Saggese, C.; Frassoldati, A.; Cuoci, A.; Faravelli, T.; Ranzi, E. A lumped approach to the kinetic modeling of pyrolysis and combustion of biodiesel fuels Proc. Combust. Inst. 2013, 34 (1) 427-434
48. Tosatto, L.; Bennett, B. A. V.; Smooke, M. D. Comparison of different DRG-based methods for the skeletal reduction of JP-8 surrogate mechanisms Combust. Flame 2013, 160, 1572-1582
49. Mohammed, R. H.; Tanoff, M. A.; Smooke, M. D.; Shaffer, A. M. Computational and experimental study of a forced, time-varying, axisymmetric, laminar diffusion flame Proc. Combust. Inst. 1998, 27, 693-702
50. Cuoci, A.; Frassoldati, A.; Faravelli, T.; Ranzi, E. A computational tool for the detailed kinetic modeling of laminar flames: Application to C2H4/CH4 coflow flames Combust. Flame 2013, 160 (5) 870-886
51. Buzzi-Ferraris, G.; Manca, D. BzzOde: a new C++ class for the solution of stiff and non-stiff ordinary differential equation systems Comput. Chem. Eng. 1998, 22 (11) 1595-1621
52. Issa, R. I. Solution of the Implicitly Discretized Fluid Flow Equation by Operator Splitting J. Comput. Phys. 1986, 62, 40-65
53. Cuoci, A.; Frassoldati, A.; Faravelli, T.; Ranzi, E. Numerical modeling of laminar flames with detailed kinetics based on the operator-splitting method Energy Fuels 2013, 10.1021/ef4016334
54. Bissoli, M.; Cuoci, A.; Frassoldati, A.; Faravelli, C.; Ranzi, E.; Lucchini, T.; D'Errico, G.; Contino, F. Detailed Kinetic Analysis of HCCI Combustion Using a New Multi-Zone Model and CFD Simulations SAE Int. J. Engines 2013, 6 (3) 1594-1609
55. Zheng, X. L.; Lu, T. F.; Law, C. K. Experimental counterflow ignition temperatures and reaction mechanisms of 1,3-butadiene Proc. Combust. Inst. 2007, 31 (1) 367-375
56. Lu, T.; Law, C. K. Strategies for mechanism reduction for large hydrocarbons: n-heptane Combust. Flame 2008, 154 (1) 153-163
57. Dagaut, P.; Reuillon, M.; Cathonnet, M. Experimental study of the oxidation of n-heptane in a jet stirred reactor from low to high temperature and pressures up to 40 atm Combust. Flame 1995, 101 (1) 132-140
58. Kumar, K.; Sung, C. J. Laminar flame speeds and extinction limits of preheated n-decane/O2/N2 and n-dodecane/O2/N2 mixtures Combust. Flame 2007, 151 (1-2) 209-224
59. Davis, S. G.; Law, C. K. Determination of and Fuel Structure Effects on Laminar Flame Speeds of C1 to C8 Hydrocarbons Combust. Sci. Technol. 1998, 140 (1-6) 427-449
60. Ji, C. S.; Dames, E.; Wang, Y. L.; Wang, H.; Egolfopoulos, F. N. Propagation and extinction of premixed C-5-C-12 n-Alkane flames Combust. Flame 2010, 157 (2) 277-287