A comprehensive kinetic mechanism for CO, CH2O, and CH 3OH combustion

International Journal of Chemical Kinetics

Volumn 39, Issue 3, 2007, Pages 109-136

  Li, Juan ^a,c   Zhao, Zhenwei ^a   Kazakov, Andrei ^a,d   Chaos, Marcos ^a   Dryer, Frederick L ^a   Scire Jr , James I ^b  

^a Princeton University   (United States)

^b Advanced Fuel Research Incorporated   (United States)

^c PRAXAIR INC   (United States)

^d NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DATA CORRELATIONS; FLOW REACTORS; OXYGENATED FUELS;

CARBON MONOXIDE; COMBUSTION; FORMALDEHYDE; LEAST SQUARES APPROXIMATIONS; OXIDATION;

REACTION KINETICS;

EID: 33847749003     PISSN: 05388066     EISSN: 10974601     Source Type: Journal    
DOI: 10.1002/kin.20218     Document Type: Article

References (132)

1. Westbrook, C. K.; Dryer, F. L. Proc Combust Inst 1981, 18, 749.
2. Westbrook, C. K; Dryer, F. L. Prog Energy Combust Sci 1984, 10, 1.
3. Glassman, I. Combustion, 3rd ed.; Academic Press: New York; 1996.
4. Held, T. J.; Dryer, F. L. Int J Chem Kinet 1998, 30, 805.
5. Dryer, F. L.; Chaos, M.; Zhao, Z.; Stein, J. N.; Alpert, J. Y.; Homer, C. J. Combust Sci Technol 2007, 179 (in press).
6. Astbury, G. R.; Hawksworth, S. J. Proceedings of the International Conference on Hydrogen Safety, Pisa, Italy, 2005.
7. Yetter, R. A.; Rabitz, H.; Dryer, F. L. Combust Sci Technol 1991, 79, 129.
8. Yetter, R. A.; Dryer, F. L.; Rabitz, H. Combust Sci Technol 1991, 79, 97.
9. Hochgreb, S.; Dryer, F. L. Combust Flame 1992, 91, 257.
10. Kim, T. J.; Yetter, R. A.; Dryer, F. L. Proc Combust Inst 1994, 25, 759.
11. Norton, T. S.; Dryer, F. L. Int J Chem Kinet 1990, 22, 219.
12. Held, T. J.; Dryer, F. L. Proc Combust Inst 1994, 25, 901.
13. Mueller, M. A. Ph.D. Thesis; Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, 2000.
14. Mueller, M. A.; Yetter, R. A.; Dryer, F. L. Int J Chem Kinet 1999, 31, 113.
15. Mueller, M. A.; Yetter, R. A.; Dryer, F. L. Proc Combust Inst 1998, 27, 177.
16. Mueller, M. A.; Kim, T. J.; Yetter, R. A.; Dryer, F. L. Int J Chem Kinet 1999, 31, 705.
17. Mueller, M. A.; Yetter, R. A.; Dryer, F. L. Int J Chem Kinet 2000, 32, 317.
18. Li, J.; Zhao. Z.; Kazakov, A.; Dryer, F. L. Int J Chem Kinet 2004, 36, 565.
19. Friedrichs, G.; Herbon, J.T.; Davidson, D. F.; Hanson, R. K. Phys Chem Chem Phys 2002, 4, 5778.
20. Hidaka, Y.; Taniguchi, T.; Tanaka, H.; Kamesawa, T.; Inami, K.; Kawano, H. Combust Flame 1993, 92, 365.
21. Eiteneer, B.; Yu, C. L.; Goldenberg, M.; Frenklach, M. J. Phys Chem A 1998, 102, 5196.
22. Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J Chem Kinet 2004, 36, 157.
23. Huang, Y.; Sung, C. J.; Eng, J. A. Combust Flame 2004, 139, 239.
24. DeSain, J. D.; Jusinski, L. E.; Ho, A. D.; Taatjes, C. A. Chem Phys Lett 2001, 347, 79.
25. Senosiain, J. P.; Musgrave, C. B.; Golden, D. M. Int J Chem Kinet 2003, 35, 464.
26. Li, J. Ph.D. thesis; Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, 2004.
27. Scire, J. J. Jr., Ph.D. thesis; Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, 2002.
28. Held, T. J. Ph.D. thesis; Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, 1993.
29. Hochgreb, S.; Dryer, F. L. J. Phys Chem 1992, 96, 295.
30. Budavari, S.; O'Neil, M. J.; Smith, A.; Heckelman, P. E.; Kinneary, J. F. The Merck Index, 12th ed; Merck Research Laboratories, Whitehouse station, NJ; 1996.
31. Fischer, S. L.; Dryer, F. L.; Curran, H. J. Int J Chem Kinet 2000, 32, 713.
32. Held, T. J. Personal communication, 2004.
33. Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X.; Ng, C.; Liu, J.; Chen, W.; Schwenke, D. W. J Phys Chem A 2002, 106, 2727.
34. Herbon, J. T.; Hanson, R. K.; Golden, D. M.; Bowman, C. T. Proc Combust Inst 2002, 29, 1201.
35. Hills, A. J.; Howard, C. J. J. Chem Phys 1984, 81, 4458.
36. Ruscic, B.; Pinzon, R. E.; Morton, M. L.; Srinivasan, N. K.; Su, M. -C.; Sutherland, J. W.; Michael, J. V. J Phys Chem A 2006, 110, 6592.
37. Johnson, R. D.; Hudgens, J. W. J Phys Chem 1996, 100, 19874.
38. Ruscic, B.; Boggs, J. E.; Burcat, A.; Csaszar, A. G.; Demaison, J.; Janoschek, R.; Martin, J. M. L.; Morton, M. L.; Rossi, M. J.; Stanton, J. F.; Szalay, P. G.; Westmoreland, P. R.; Zabel, F.; Berces, T. J Phys Chem Ref Data 2005, 34, 573.
39. Gordon, S.; McBride, B. J. NASA SP-273, 1971.
40. Dryer, F. L. Ph.D. thesis; Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, 1972.
41. Warnatz, J. In Combustion Chemistry; Gardiner, W. C., Jr., (Ed.); Springer-Verlag: New York, 1984.
42. Miller, J. A.; Kee, R. J.; Westbrook, C. K. Annu Rev Phys Chem 1990, 41, 345.
43. Zhao, Z.; Li, J.; Kazakov, A.; Dryer, F. L. Int J Chem Kinet 2005, 37. 282.
44. Yu, C. L. Ph.D. thesis; Department of Materials Science and Engineering, Pennsylvania State University, 1996.
45. Troe, J. Proc Combust Inst 1998, 27, 167.
46. Zhu, R. S.; Diau, E. G. W.; Lin, M. C.; Mebel, A. M. J Phys Chem A 2001, 105, 11249.
47. 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., Jr.; Lissianski, V. V.; Qin, Z. (1999). Available at http://www.me. berkeley.edu/gri_mech/.
48. McLean, I. C.; Smith, D. B.; Taylor, S. C. Proc Combust Inst 1994, 25, 749.
49. Ravishankara, A. R.; Thompson, R. L. Chem Phys Lett 1983, 99, 377.
50. Wooldridge, M. S.; Hanson, R. K.; Bowman, C. T. Proc Combust Inst 1994, 25, 741.
51. Wooldridge, M. S.; Hanson, R. K.; Bowman, C. T. Int J Chem Kinet 1996, 28, 361.
52. Westenberg, A. A.; deHaas, N. J. Chem Phys 1973, 58, 4061.
53. Vandooren, J.; Peelers, J.; Van Tiggelen, P. J. Proc Combust Inst 1975, 15, 745.
54. Lissianski, V.; Yang, H.; Qin, Z.; Mueller, M. R.; Shin, K. S.; Gardiner, W. C., Jr.; Chem Phys Lett 1995, 240, 57.
55. Yu, C. L.; Wang, C.; Frenklach, M. Eastern States Section of the Combustion Institute Technical Meeting, Ithaca, NY, 1991.
56. Joshi, A. V.; Wang, H. Int J Chem Kinet 2006, 38, 57.
57. Timonen, R. S.; Ratajczak, E.; Gutman, D. J Phys Chem 1987, 91, 5325.
58. Timonen, R. S.; Ratajczak, E.; Gutman, D. J Phys Chem 1988, 92, 651.
59. Glarborg, P.; Alzueta, M. U.; Kjargaard, K.; Dam-Johansen, K. Combust. Flame 2003, 132, 629.
60. Pearson, G. S. J Phys Chem 1963, 67, 1686.
61. Schecker, H. G.; Jost, W. Ber Bunsen-Ges. Phys Chem 1969, 73, 521.
62. Browne, W. G.; Porter, R. P.; Verlin, J. D.; Clark, A. H. Proc Combust Inst 1969, 12, 1035.
63. Bowman, C. T. Combust Sci Technol 1970, 2, 161.
64. Ahumada, J. J.; Michael, J. V.; Osborne, D. T. J Chem Phys 1972, 57, 3736.
65. Baldwin, R. R.; Jackson, D.; Melvin, A.; Rossiter, B. N. Int J Chem Kinet 1972, 4, 277.
66. Wang, H. Y.; Eyre, J. A.; Dorfman, L. M. J Chem Phys 1973, 59, 5199.
67. Westbrook, C. K.; Creighton, J.; Lund, C.; Dryer, F. L. J Phys Chem 1977, 81, 2542.
68. Campbell, I. M.; Handy, B. J. J Chem Soc Faraday Trans 2 1978, 74, 316.
69. Hochanadel, C. J.; Sworski, T. J.; Ogren, P. J. J Phys Chem 1980, 84, 231.
70. Cherian, M. A.; Rhodes, P.; Simpson, R. J.; Dixon-Lewis, G. Proc Combust Inst 1981, 18, 385.
71. Cribb, P. H.; Dove, J. E.; Yamazaki, S. Combust Flame 1992, 88, 169.
72. Krasnoperov, L. N.; Chesnokov, E. N.; Stark, H.; Ravishankara, A. R. J Phys Chem A 2004, 108, 11526.
73. Hippler, H.; Kastreva, N.; Striebel, F. Phys Chem Chem Phys 2004, 6, 3383.
74. Krasnoperov, L. N. Phys Chem Chem Phys 2005, 7, 2074.
75. Hippler, H.; Kastreva, N.; Striebel, F. Phys Chem Chem Phys 2005, 7, 2077.
76. Colberg, M.; Friedrichs, G. J Phys Chem A 2006, 110, 160.
77. Irdam, E. A.; Kiefer, J. H.; Harding, L. B.; Wagner, A. F. Int J Chem Kinet 1993, 25, 285.
78. Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J Chem Kinet 2002, 34, 374.
79. Vasudevan, V.; Davidson, D. F.; Hanson, R. K. Int J Chem Kinet 2005, 37, 98.
80. Vasudevan, V.; Davidson, D. F.; Hanson, R. K.; Bowman, C. T.; Golden, D. M. Proc Combust Inst 2007, 31, doi: 10.1016/j.proci.2006.07.017.
81. Tsang, W.; Hampson, R. F. J. Phys Chem Ref Data 1986, 15, 1087.
82. Gilbert, R. G.; Luther, K.; Troe, J. Ber Bunsen-Ges Phys Chem 1983, 87, 169.
83. Koike, T.; Kudo, M.; Maeda, I.; Yamada, H. Int J Chem Kinet 2000, 32, 1.
84. Krasnoperov, L. N.; Michael, J. V. J Phys Chem A 2004, 108, 8317.
85. Jimenez, E.; Gilles, M. K.; Ravishankara, A. R. J Photochem Photobiol A 2003, 157, 237.
86. Bott, J. F.; Cohen, N. Int J Chem Kinet 1991, 23, 1075.
87. Hessler, J. P. J Phys Chem A 1998, 102, 4517.
88. Sutherland, J. W.; Michael, J. V.; Pirraglia, A. N.; Nesbitt, F. L.; Klemm R. B. Proc Combust Inst 1986, 21, 929.
89. Michael, J. V.; Sutherland, J. W. J Phys Chem 1988, 92, 3853.
90. Sutherland, J. W.; Patterson, P. M.; Klemm, R. B. Proc Combust Inst 1990, 23, 51.
91. Cobos, C. J.; Hippler, H.; Troe, J. J Phys Chem 1985, 89, 342.
92. Hippler, H.; Troe, J.; Willner, J. J Chem Phys 1990, 93, 1755.
93. Brouwer, L.; Cobos, C. J.; Troe, J.; Dubal, H. R.; Crim, F. F. J Chem Phys 1985, 86, 6171.
94. Michael, J. V.; Su, M. C.; Sutherland, J. W.; Carroll, J. J.; Wagner, A. F. J Phys Chem A 2002, 106, 5297.
95. Baulch, D. L; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, Th.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J Phys Chem Ref Data 1992, 21, 411.
96. Hippler, H.; Troe, J. Chem Phys Lett 1992, 192, 333.
97. Troe, J. J Phys Chem 1975, 83, 114.
98. Westmoreland, P. R.; Howard, J. B.; Longwell, J. P.; Dean, A. M. AIChE J 1986, 32, 1971.
99. Slagle, I. R.; Sarzynski, D.; Gutman, D. J Phys Chem 1987, 91, 4375.
100. Scire, J. J.; Yetter, R. A.; Dryer, F. L. Int J Chem Kinet 2001, 33, 75.
101. Frenklach, M.; Wang, H.; Goldenberg, M.; Smith, G. P.; Golden, D. M.; Bowman, C. T.; Hanson, R. K.; Gardiner, W. C.; Lissianski, V. GRI Technical Report no. GRI-95/0058, 1995.
102. Schatz, G. C.; Wagner, A. F.; Dunning, T. H. J Phys Chem 1984, 88, 221.
103. Klemm, R. B.; Tanzawa, T.; Skolnik, E. G.; Michael, J. V. Proc Combust Inst 1981, 18, 785.
104. Felder, W.; Madronich, S. Combust Sci Technol 1986, 50, 135.
105. Tsang, W. J. Phys Chem Ref Data 1987, 16, 471.
106. Grotheer, H. H.; Riekert, G.; Walter, D.; Just, Th. J Phys Chem 1988, 92, 4028.
107. Page, M.; Lin, M. C.; He, Y.; Choudhury, T. K. J Phys Chem 1989, 93, 4404.
108. Wantuck, P. J.; Oldenborg, R. C.; Baughcum, S. L.; Winn, K. R. J Phys Chem 1987, 91, 4653.
109. Cathonnet, M.; Boettner, J. C.; James, H. J Chim Phys 1982, 79, 475.
110. Kee, R. J.; Rupley, F. M.; Miller, J. A. Technical Report SAND87-8215B, Sandia National Laboratories, Albuquerque, NM, 1987.
111. Burcat, A., Technion Aerospace Engineering, Report #867, 2001.
112. Wang, H.; Laskin, A.; Djurisic, Z. M.; Law, C. K.; Davis, S. G.; Zhu, D. L. Eastern States Section of the Combustion Institute Fall Technical Meeting, 1999, 129, Raleigh, NC.
113. Lutz, A. E.; Kee, R. J.; Miller, J. A. Technical Report SAND87-8248, Sandia National Laboratories, Albuquerque, NM, 1987.
114. Kee, R. J.; Grcar, J. F.; Smooke, M. D.; Miller, J. A., Technical Report SAND85-8240, Sandia National Laboratories, Albuquerque, NM, 1985.
115. Kee, R. J.; Dixon-Lewis, G.; Warnatz, J.; Coltrin, M. E.; Miller, J. A. Technical Report SAND86-8246, Sandia National Laboratories, Albuquerque, NM, 1986.
116. Dean, A. M.; Steiner, D. C.; Wang, E. E. Combust Flame 1978, 32, 73.
117. Gardiner, W. C. jr.; McFarland, M.; Morinaga, K.; Takeyama, T.; Walker, B. F. J Phys Chem 1971, 75, 1504.
118. Mueller, M. A.; Yetter, R. A.; Dryer, F. L. Int J Chem Kinet 1999, 31, 705.
119. Mittal, G.; Sung, C-J.; Yetter, R. A. Int J Chem Kinet 2006, 38, 516.
120. Sivaramakrishnan, R.; Comandini, A.; Tranter, R. S.; Brezinsky, K. 6th International Conference on Chemical Kinetics, Gaithersburg, MD, July 25-29, 2005.
121. Kazakov, A.; Chaos, M.; Zhao, Z.; Dryer, F. L. J Phys Chem A 2006, 110, 7003.
122. Mittal, G.; Sung, C-J. Combust Sci Technol (in press) (online at http://mae1.cwru.edu/mae/Pages/ Facilities/CDL/RCM_CST_Mittal&Sung.pdf).
123. Sivaramakrishnan, R.; Comandini, A.; Tranter, R. S.; Brezinsky, K.; Davis, S. G.; Wang, H. Proc Combust Inst 2007, 31; doi: 10.1016/j.proci.2006.08. 057.
124. Mittal, G.; Sung, C. J.; Fairweather, M.; Tomlin, A. S.; Griffiths, J. F.; Hughes, K. J. Proc Combust Inst 2007, 31; doi: 10.1016/j.proci.2006.07.068.
125. Kappel, C-H.; Luther, K.; Troe, J. Phys Chem Chem Phys 2002, 4, 4392.
126. Buxton, J. P.; Simpson, C. J. S. M. Chem Phys Lett 1986, 128, 577.
127. Vandooren, J.; Oldenhove de Guertechin, L.; Van Tiggelen, P. J Combust Flame 1986, 64, 127.
128. Aronowitz, D.; Santoro, R. J.; Dryer, F. L.; Glassman, I. Proc Combust Inst 1979, 17, 633.
129. Norton, T. S.; Dryer, F. L. Combust Sci Technol 1989, 63, 107.
130. Bowman, C. T. Combust Flame 1975, 25, 343.
131. Egolfopoulos, F. N.; Du, D. X.; Law, C. K. Combust Sci Technol 1992, 83, 33.
132. Dean, A. M.; Johnson, R. L.; Steiner, D. C. Combust Flame 1980, 37, 41.