Interpreting chemical kinetics from complex reaction-advection-diffusion systems: Modeling of flow reactors and related experiments

Progress in Energy and Combustion Science

Volumn 44, Issue , 2014, Pages 19-39

  Dryer, Frederick L ^a   Haas, Francis M ^a   Santner, Jeffrey ^a   Farouk, Tanvir I ^b   Chaos, Marcos ^c  

^a Princeton University   (United States)

^b University of South Carolina   (United States)

^c FM GLOBAL RESEARCH   (United States)

Author keywords

Boundary conditions; Chemical kinetic validation; Flow reactors; Homogenous kinetic simulation; Initial conditions; Initial value problem; Interpretive uncertainty; JSR; Kinetic reactor modeling; PFR; Shock tubes; Stirred reactors; Uncertainty quantification

Indexed keywords

BOUNDARY CONDITIONS; INITIAL VALUE PROBLEMS; REACTION INTERMEDIATES; SHOCK TUBES;

FLOW REACTORS; INITIAL CONDITIONS; INTERPRETIVE UNCERTAINTY; JSR; KINETIC SIMULATION; PFR; REACTOR MODELING; STIRRED REACTORS; UNCERTAINTY QUANTIFICATIONS;

KINETICS;

EID: 84905102122     PISSN: 03601285     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pecs.2014.04.002     Document Type: Review

References (127)

1. H.S. Fogler Elements of chemical reaction engineering 2006 Prentice-Hall International Upper Saddle River, NJ 07458
2. L.D. Schmidt Engineering of chemical reactions 2nd ed. 2005 Oxford University Press London
3. O. Levenspiel Chemical reaction engineering 3rd ed. 1999 John Wiley & Sons, Inc.
4. M. Chaos, and F.L. Dryer Syngas combustion kinetics and applications Combust Sci Technol 180 2008 1053 1096
5. F.L. Dryer, and M. Chaos Ignition of syngas/air and hydrogen/air mixtures at low temperatures and high pressures: experimental data interpretation and kinetic modeling implications Combust Flame 152 2008 293 299
6. H. Li, Z.C. Owens, D.F. Davidson, and R.K. Hanson A simple reactive gasdynamic model for the computation of gas temperature and species concentrations behind reflected shock waves Int J Chem Kinet 40 2008 189 198
7. J. Urzay, N. Kseib, D.F. Davidson, G. Iaccarino, and R.K. Hanson Uncertainty-quantification analysis of the effects of residual impurities on hydrogen-oxygen ignition in shock tubes Combust Flame 161 2014 1 15
8. J. Wang, M. Chaos, B. Yang, T.A. Cool, F.L. Dryer, and T. Kasper et al. Composition of reaction intermediates for stoichiometric and fuel-rich dimethyl ether flames: flame-sampling mass spectrometry and modeling studies Phys Chem Chem Phys 11 2009 1328 1339
9. G. Mittal, M. Chaos, C.-J. Sung, and F.L. Dryer Dimethyl ether autoignition in a rapid compression machine: experiments and chemical kinetic modeling Fuel Process Technol 89 2008 1244 1254
10. S.S. Goldsborough, C. Banyon, and G. Mittal A computationally efficient, physics-based model for simulating heat loss during compression and the delay period in RCM experiments Combust Flame 159 2012 3476 3492
11. S.S. Goldsborough, G. Mittal, and C. Banyon Methodology to account for multi-stage ignition phenomena during simulations of RCM experiments Proc Combust Inst 34 2013 685 693
12. G. Mittal, and M. Chomier Interpretation of experimental data from rapid compression machines without creviced pistons Combust Flame 161 2014 75 83
13. F. Kaufman Reactions of O atoms. Progress in reaction kinetics and mechanism 1961 Pergamon Press 1 39
14. 6 J Chem Phys 46 1967 490 501
15. R.W. Carr, and R.V. Poirier Use of tubular flow reactors for kinetic studies over extended pressure ranges J Phys Chem 75 1971 1593 1601
16. A. Varma, and A. Aris Stirred pots and empty tubes L. Lapidus, N.R. Amundson, Chemical reactor theory: a review 1977 Prentice-Hall Inc. Englewood Cliffs, NJ
17. C.J. Howard Kinetic measurements using flow tubes J Phys Chem 83 1979 3 9
18. J.V. Seeley, J.T. Jayne, and M.J. Molina High pressure fast-flow technique for gas phase kinetics studies Int J Chem Kinet 25 1993 571 594
19. F. Kaufman Kinetics of elementary radical reactions in the gas phase J Phys Chem 88 1984 4909 4917
20. F. Kaufman Rates of elementary reactions: measurements and applications Science 1985 230 393
21. W. Jäger, R. Rannacher, and J. Warnatz Reactive flow, diffusion and transport: from experiments via mathematical modeling to numerical simulation and optimization 2007 University of Heidelberg Heidelberg Final Report of SFB (Collaborative Research Center) 359
22. Glassman I, Yetter RA. Combustion (4th ed.). Elsevier.
23. D. Edelson Symposium on reaction mechanisms, models, and computers. introductory remarks J Phys Chem 81 1977 2309 2314
24. C.K. Westbrook, J. Creighton, C. Lund, and F.L. Dryer A numerical model of chemical kinetics of combustion in a turbulent flow reactor J Phys Chem 81 1977 2542 2554
25. T. Lu, and C.K. Law Toward accommodating realistic fuel chemistry in large-scale computations Prog Energy Combust Sci 35 2009 192 215
26. CHEMKIN-PRO 2008 Reaction Design San Diego
27. ANSYS Academic Research CFD. ANSYS, Inc.
28. CFD Research Corporation CFD-ACE module manual 2003 ESI US R&D Inc Huntsville
29. H.G. Weller, G. Tabor, H. Jasak, and C. Fureby A tensorial approach to computational continuum mechanics using object-oriented techniques Comput Phys 12 1998 620 631
30. D. Goodwin, N. Malaya, H. Moffat, and R. Speth Cantera: an object-oriented software toolkit for chemical kinetics, thermodynamics, and transport processes Version 2.1.1 2014 Available at http://sourceforge.net/ projects/cantera/files/cantera/
31. A. Stagni, A. Cuoci, A. Frassoldati, T. Faravelli, and E. Ranzi Lumping and reduction of detailed kinetic schemes: an effective coupling Industr Eng Chem Res 2013 [in press]. http://dx.doi.org/10.1021/ie403272f
32. J.D. Allen Probe sampling of oxides of nitrogen from flames Combust Flame 24 1975 133 136
33. M.V. Heitor, and A.L.N. Moreira Thermocouples and sample probes for combustion studies Prog Energy Combust Sci 19 1993 259 278
34. K. Kohse-Höinghaus, and J.B. Jeffries Applied combust diagnostics 2002 Taylor Francis New York
35. L. Crocco, I. Glassman, and I.E. Smith A flow reactor for high temperature reaction kinetics Jet Propuls 27 1957 1266 1267
36. F.L. Dryer High temperature oxidation of carbon monoxide and methane in a turbulent flow reactor 1972 Princeton University
37. 3 oxidation Symp Int Combust 19 1982 97 105
38. D.N. Koert, and N.P. Cernansky A flow reactor for the study of homogenous gas-phase oxidation of hydrocarbons at pressures up to 20 atm (2 MPa) Meas Sci Tech 3 1992 607 613
39. T.J. Held The oxidation of methanol, isobutene, and methyl tertiary-butyl ether 1993 Princeton University
40. A.B. Bendtsen, P. Glarborg, and K.I.M. Dam-Johansen Low temperature oxidation of methane: the influence of nitrogen oxides Combust Sci Technol 151 2000 31 71
41. P. Glarborg, P.G. Kristensen, S.H. Jensen, and K. Dam-Johansen A flow reactor study of HNCO oxidation chemistry Combust Flame 98 1994 241 258
42. M.U. Alzueta, and J.M. Hernández Ethanol oxidation and its interaction with nitric oxide Energy Fuels 16 2001 166 171
43. C.C. Schmidt, and C.T. Bowman Flow reactor study of the effect of pressure on the thermal de-NOx process Combust Flame 127 2001 1958 1970
44. D.B. Lenhert The oxidation of JP-8 and its surrogates in the low and intermediate temperature regime Ph.D. 2004 Drexel University
45. D.B. Lenhert, D.L. Miller, and N.P. Cernansky The oxidation of JP-8, Jet-A, and their surrogates in the low and intermediate temperature regime at elevated pressures Combust Sci Technol 179 2007 845 861
46. C.Y. Sheng, and A.M. Dean Importance of gas-phase kinetics within the anode channel of a solid-oxide fuel cell J Phys Chem 108 2004 3772 3783
47. Y-p.G. Wu, and Y.-F. Lin The oxidation of trichloroethene with methane: experiment and kinetic modeling Combust Flame 137 2004 376 402
48. 2 conversion at high pressure Int J Chem Kinet 40 2008 778 807
49. F. Qi Combustion chemistry probed by synchrotron VUV photoionization mass spectrometry Proc Combust Inst 34 2013 33 63
50. R.A. Yetter An experimental/numerical study of carbon monoxide hydrogen oxygen kinetics with applications of gradient sensitivity analysis 1985 Princeton University
51. R.A. Yetter, F.L. Dryer, and H. Rabitz Some interpretive aspects of elementary sensitivity gradients in combustion kinetics modeling Combust Flame 59 1985 107 133
52. Z. Zhao, M. Chaos, A. Kazakov, and F.L. Dryer Thermal decomposition reaction and a comprehensive kinetic model of dimethyl ether Int J Chem Kinet 40 2008 1 18
53. 2 reaction Symp Int Combust 17 1979 601 610
54. 3OH + OH reaction Int J Chem Kinet 40 2008 423 441
55. D. Matras, and J. Villermaux Un réacteur continu parfaitement agité par jets gazeux pour l'étude cinétique de réactions chimiques rapides Chem Eng Sci 28 1973 129 137
56. P. Gokulakrishnan, A. Kazakov, and F.L. Dryer Comparison of numerical and experimental kinetic data for flow reactor systems: mixing effects 3rd US Joint Meeting of the US Sections of the Combustion Institute Mar. 16-19, 2003 2003 University of Illinois Chicago, Ill
57. A. Bardosova Flow reactor study of oxidation of dimethyl ether and methane binary mixtures at intermediate temperatures Ph.D. thesis 2011 Stanford University
58. R. David, J.-L. Houzelot, and J. Villermaux A novel and simple jet-stirred reactor for homogeneous and heterogeneous reactions with short residence times Chem Eng Sci 34 1979 867 876
59. S. Jahangirian, S. Dooley, F.M. Haas, and F.L. Dryer A detailed experimental and kinetic modeling study of n-decane oxidation at elevated pressures Combust Flame 159 2012 30 43
60. J. Li, A. Kazakov, and F.L. Dryer Ethanol pyrolysis experiments in a variable pressure flow reactor Int J Chem Kinet 33 2001 859 867
61. S. Dooley, M.P. Burke, M. Chaos, Y. Stein, F.L. Dryer, and V.P. Zhukov et al. Methyl formate oxidation: speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model Int J Chem Kinet 42 2010 527 549
62. F.M. Haas, M. Chaos, and F.L. Dryer Low and intermediate temperature oxidation of ethanol and ethanol-PRF blends: an experimental and modeling study Combust Flame 156 2009 2346 2350
63. M. Abian, C. Esarte, A. Millera, R. Bilbao, and M.U. Alzueta Oxidation of acetylene-ethanol mixtures and their interaction with NO Energy Fuels 22 2008 3814 3823
64. 2 atmosphere, characteristic of oxy-fuel conditions Combust Flame 158 2011 48 56
65. x conversion at high pressure Int J Chem Kinet 40 2008 454 480
66. 2 from a flow reactor J Phys Chem Lett 4 2013 872 876
67. 2 in low temperature dimethyl ether oxidation Proc Combust Inst 34 2013 573 581
68. 2) Symp Int Combust 27 1998 185 191
69. F. Herrmann, P. Oßwald, and K. Kohse-Höinghaus Mass spectrometric investigation of the low-temperature dimethyl ether oxidation in an atmospheric pressure laminar flow reactor Proc Combust Inst 34 2013 771 778
70. F. Herrmann, B. Jochim, P. Oßwald, L. Cai, H. Pitsch, and K. Kohse-Höinghaus Experimental and numerical low-temperature oxidation study of ethanol and dimethyl ether Combust Flame 161 2014 384 397
71. L.J. Spadaccini, and M.B. Colket Ignition delay characteristics of methane fuels Prog Energy Combust Sci 20 1994 431 460
72. E.L. Petersen, D.M. Kalitan, A.B. Barrett, S.C. Reehal, J.D. Mertens, and D.J. Beerer et al. New syngas/air ignition data at lower temperature and elevated pressure and comparison to current kinetics models Combust Flame 149 2007 244 247
73. 2 = OH + O reaction over a wide range of composition, pressure, and temperature J Phys Chem 99 1995 13984 13991
74. M. Cathonnet, J.C. Boettner, and H. James Experimental study and numerical modeling of high temperature oxidation of propane and n-butane Symp Int Combust 18 1981 903 913
75. T.B. Hunter, H. Wang, T.A. Litzinger, and M. Frenklach The oxidation of methane at elevated pressures: experiments and modeling Combust Flame 97 1994 201 224
76. 2 Energy Fuels 25 2011 990 997
77. T.B. Hunter, T.A. Litzinger, H. Wang, and M. Frenklach Ethane oxidation at elevated pressures in the intermediate temperature regime: experiments and modeling Combust Flame 104 1996 505 523
78. 2 kinetic model for high-pressure combustion Int J Chem Kinet 44 2012 444 474
79. 2O near 2.5 μm Proc Combust Inst 33 2011 309 316
80. R.A. Yetter, F.L. Dryer, and H. Rabitz A comprehensive reaction mechanism for carbon monoxide/hydrogen/oxygen kinetics Combust Sci Technol 79 1991 97 128
81. R.A. Yetter, F.L. Dryer, and H. Rabitz Flow reactor studies of carbon monoxide/hydrogen/oxygen kinetics Combust Sci Technol 79 1991 129 140
82. S.G. Davis, C.K. Law, and H. Wang Propyne pyrolysis in a flow reactor: an experimental, RRKM, and detailed kinetic modeling study J Phys Chem 103 1999 5889 5899
83. S.G. Davis, C.K. Law, and H. Wang Propene pyrolysis and oxidation kinetics in a flow reactor and laminar flames Combust Flame 119 1999 375 399
84. M. Chaos, M.P. Burke, Y. Ju, and F.L. Dryer Syngas chemical kinetics and reaction mechanisms T.C. Lieuwen, R.A. Yetter, V. Yang, Synthesis gas combustion: fundamentals and applications 2010 CRC Press 29 70
85. I.G. Zsély, J. Zádor, and T. Turányi Uncertainty analysis of updated hydrogen and carbon monoxide oxidation mechanisms Proc Combust Inst 30 2005 1273 1281
86. J.J. Scire, F.L. Dryer, and R.A. Yetter Comparison of global and local sensitivity techniques for rate constants determined using complex reaction mechanisms Int J Chem Kinet 33 2001 784 802
87. J.J. Scire, R.A. Yetter, and F.L. Dryer Flow reactor studies of methyl radical oxidation reactions in methane-perturbed moist carbon monoxide oxidation at high pressure with model sensitivity analysis Int J Chem Kinet 33 2001 75 100
88. J. Li, Z. Zhao, A. Kazakov, and F.L. Dryer An updated comprehensive kinetic model of hydrogen combustion Int J Chem Kinet 36 2004 566 575
89. J.J. Scire Determination of elementary rate constants by fitting complex reaction mechanisms: Application to intermediate-temperature hydrocarbon kinetics Ph.D. 2001
90. 2 reaction Int J Chem Kinet 31 1999 113 125
91. S.H. Lam, and D.A. Goussis The CSP method for simplifying kinetics Int J Chem Kinet 26 1994 461 486
92. A. Kazakov, M. Chaos, Z. Zhao, and F.L. Dryer Computational singular perturbation analysis of two-stage ignition of large hydrocarbons J Phys Chem 110 2006 7003 7009
93. X. Gou, W. Sun, Z. Chen, and Y. Ju A dynamic multi-timescale method for combustion modeling with detailed and reduced chemical kinetic mechanisms Combust Flame 157 2010 1111 1121
94. J. Hadamard Sur les problèmes aux dérivées partielles et leur signification physique Princet Univ Bull 13 1902 49 52
95. M. Chaos, A. Kazakov, Z. Zhao, and F.L. Dryer A high-temperature chemical kinetic model for primary reference fuels Int J Chem Kinet 39 2007 399 414
96. K. Brezinsky, and F.L. Dryer A flow reactor study of the oxidation of iso-butylene and an iso-butylene/n-octane mixture Combust Sci Technol 45 1986 225 232
97. F.L. Dryer, and K. Brezinsky A flow reactor study of the oxidation of n-octane and iso-octane Combust Sci Technol 45 1986 199 212
98. T.J. Held The oxidation of methanol, isobutene and methyl tertiary-butyl ether Ph.D. thesis 1993 Princeton University
99. T.S. Norton, and F.L. Dryer The flow reactor oxidation of C1-C4 alcohols and MTBE Symposium Int Combust 23 1991 179 185
100. N. Brown, G.D. Byrne, and A.C. Hindmarsh VODE: a variable-coefficient ODE solver J Sci Statist Comput 10 1989 1038 1051
101. M.J.D. Powell A method for nonlinear constraints in minimization problems P. Rabinowitz, Numerical methods for nonlinear algebraic equations 1970 Gordan and Breach NY
102. N.M. Marinov A detailed chemical kinetic model for high temperature ethanol oxidation Int J Chem Kinet 31 1999 183 220
103. J. Li, A. Kazakov, and F.L. Dryer Experimental and numerical studies of ethanol decomposition reactions J Phys Chem A 108 2004 7671 7680
104. J. Li Experimental and numerical studies of ethanol chemical kinetics Ph.D. 2004 Princeton University
105. J. Li, A. Kazakov, M. Chaos, and F. Dryer Chemical kinetics of ethanol oxidation 5th US Combustion Meeting 2007 25 28
106. S.H. Lam Model reductions with special CSP data Combust Flame 160 2013 2707 2711
107. J.C.Y. Lee Simulations of two-dimensional chemically reactive flows Ph.D. thesis 1996 Princeton University
108. J.C. Lee, R.A. Yetter, F.L. Dryer, A.G. Tomboulides, and S.A. Orszag Simulation and analysis of laminar flow reactors Combust Sci Technol 159 2000 199 212
109. x reactions Int J Chem Kinet 31 1999 705 724
110. R.A. Yetter, H. Rabitz, and R.M. Hedges A combined stability-sensitivity analysis of weak and strong reactions of hydrogen/oxygen mixtures Int J Chem Kinet 23 1991 251 278
111. M.L. Vermeersch A variable pressure flow reactor for chemical kinetic studies: hydrogen, methane, and butane oxidation at 1 to 10 atmospheres and 880 to 1,040 K Ph.D. thesis 1991 Princeton University
112. I. Glassman, and I. Eberstein Turbulence effects in chemical reaction kinetics measurements AIAA J 1 1963 1424 1426
113. J.F. Wehner, and R.H. Wilhelm Boundary conditions of flow reactor Chem Eng Sci 6 1956 89 93
114. G. Taylor The dispersion of matter in turbulent flow through a pipe Proc R Soc Lond Ser A 223 1954 446 468
115. T. Farouk, S. Dooley, and F.L. Dryer Large eddy simulation of turbulence and surface catalysis interaction in a variable pressure flow reactor Paper CO-3 fall technical meeting of the eastern states section of the Combustion Institute Oct 9-12 2011 University of Connecticut Storrs, CT
116. J.V. Seeley Experimental studies of gas phase reactions using the turbulent flow tube technique 1994 Massachusetts Institute of Technology
117. J.E. Hardy, and R.K. Lyon Isothermal quenching of the oxidation of wet CO Combust Flame 39 1980 317 320
118. A.H. Cutler, M.J. Antal, and M. Jones A critical evaluation of the plug-flow idealization of tubular-flow reactor data Industr Eng Chem Res 27 1988 691 697
119. V.-D. Dang, and M. Steinberg Convective diffusion with homogeneous and heterogeneous reactions in a tube J Phys Chem 84 1980 214 219
120. T. Farouk, F.M. Haas, and F.L. Dryer Non-ideality of flow tube experiments for reaction kinetics Paper B-20. Fall technical meeting of the eastern states Oct 13-16, 2013 Section of the Combustion Institute, Clemson University Clemson, SC
121. R.J. Kee, F.M. Rupley, and J.A. Miller Technical report SAND89-8009 1989 Sandia National Laboratories Livermore, CA
122. R. Kee, F. Rupley, J. Miller, M. Coltrin, J. Grcar, and E. Meeks et al. Chemkin collection, release 3.7.1. Chemkin collection, Release 371 2003 CA Reaction Design Inc San Diego
123. S.L. Fischer, F.L. Dryer, and H.J. Curran The reaction kinetics of dimethyl ether. I: High-temperature pyrolysis and oxidation in flow reactors Int J Chem Kinet 32 2000 713 740
124. T.J. Held, and F.L. Dryer An experimental and computational study of methanol oxidation in the intermediate-and high-temperature regimes Symp Int Combust 25 1994 901 908
125. M. Ó Conaire, H.J. Curran, J.M. Simmie, W.J. Pitz, and C.K. Westbrook A comprehensive modeling study of hydrogen oxidation Int J Chem Kinet 36 2004 603 622
126. 2 mechanism based on recent shock tube/laser absorption measurements Combust Flame 158 2011 633 644
127. 2/CO combustion Proc Combust Inst 30 2005 1283 1292