Formation of polycyclic aromatic hydrocarbons and soot in fuel-rich oxidation of methane in a laminar flow reactor

Combustion and Flame

Volumn 136, Issue 1-2, 2004, Pages 91-128

  Skjoth Rasmussen M S ^a,b   Glarborg, P ^a   Ostberg M ^b   Johannessen, J T ^a   Livbjerg, H ^a   Jensen, A D ^a   Christensen, T S ^b  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b HALDOR TOPSØE A S   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

COMBUSTION; COMPUTATIONAL METHODS; ELECTRIC REACTORS; LAMINAR FLOW; METHANE; OXIDATION; SOOT; STOICHIOMETRY; VAPORS; WATER;

WATER VAPORS;

POLYCYCLIC AROMATIC HYDROCARBONS;

ACETYLENE; FUEL; HYDROXYL RADICAL; METHANE; NAPHTHALENE; PHENANTHRENE; POLYCYCLIC AROMATIC HYDROCARBON; PYRENE;

INDUSTRIAL APPLICATION; LAMINAR FLOW; METHANE; OXIDATION; POLYCYCLIC AROMATIC HYDROCARBON; REACTOR;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; COMBUSTION; DILUTION; LAMINAR FLOW; OXIDATION; PRIORITY JOURNAL; REACTOR; SOOT; STOICHIOMETRY; TEMPERATURE; WATER VAPOR;

EID: 0942301057     PISSN: 00102180     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.combustflame.2003.09.011     Document Type: Article

References (164)

1. Frenklach M., Clary D.W., Gardiner W.C., Stein S.E. Proc. Combust. Inst. 20:1984;887-901.
2. Frenklach M., Wang H. Proc. Combust. Inst. 23:1990;1559-1566.
3. Frenklach M., Wang H. Bockhorn H. Soot Formation in Combustion - Mechanisms and Models. 1994;165 Springer-Verlag, Berlin.
4. Kazakov A., Frenklach M. Combust. Flame. 114:1998;484-501.
5. Mauss F., Trilken B., Breitbach H., Peters N. Bockhorn H. Soot Formation in Combustion - Mechanisms and Models. 1994;325 Springer-Verlag, Berlin.
6. Lindstedt P.R. Bockhorn H. Soot Formation in Combustion - Mechanisms and Models. 1994;416 Springer-Verlag, Berlin.
7. Smooke M.D., McEnally C.S., Pfefferle L.D., Hall R.J., Colket M.B. Combust. Flame. 117:1999;117-139.
8. Appel J., Bockhorn H., Wulkow M. Chemosphere. 42:2001;635-645.
9. Hu D., Braun-Unkhoff M., Frank P. Combust. Sci. Technol. 149:1999;79-94.
10. Kennedy I.M. Prog. Energy Combust. Sci. 23:1997;95-132.
11. M. Frenklach, Personal communication.
12. Senkan S., Castaldi M. Combust. Flame. 107:1996;141-150.
13. D'Anna A., D'Alessio A., Minutolo P. Bockhorn H. Soot Formation in Combustion - Mechanisms and Models. 1994;83 Springer-Verlag, Berlin.
14. Dobbins R.A., Fletcher R.A., Lu W. Combust. Flame. 100:1995;301-309.
15. Miller J.A., Melius C.F. Combust. Flame. 91:1992;21.
16. G.P. Smith, D.M. Golden, M. Frenklach, N.W. Moriarty, B. Eiteneer, M. Goldenberg, C.T. Bowman, R.K. Hanson, S. Song, W.C. Gardiner Jr., V.V. Lissianski, Y. Qin, GRI-Mech 3.0, The Gas Research Institute, 2000, http://www.me.berkeley.edu/gri_mech/.
17. Warnatz J., Maas U., Dibble R.W. Combustion. 1996;Springer-Verlag, Heidelberg.
18. Wang H., Frenklach M. Combust. Flame. 110:1997;173-221.
19. Marinov N.M., Pitz W.J., Westbrook C.K., Vincitore A.M., Castaldi M.J., Senkan S.M. Combust. Flame. 114:1998;192-213.
20. Richter H., Grieco W.J., Howard J.B. Combust. Flame. 119:1999;1-22.
21. Appel J., Bockhorn H., Frenklach M. Combust. Flame. 121:2000;122-136.
22. Böhm H., Jander H. Phys. Chem. Chem. Phys. 1:1999;3775-3781.
23. Böhm H., Lamprecht A., Atakan B., Kohse-Höinghaus K. Phys. Chem. Chem. Phys. 2:2000;4956-4961.
24. Kristensen P.G., Glarborg P., Dam-Johansen K. Combust. Flame. 107:1996;211-222.
25. Levenspiel O. Chemical Reaction Engineering. 3rd edition :1999;Wiley, New York.
26. Pope C.J., Miller J.A. Proc. Combust. Inst. 28:2000;1808-1825.
27. Skjøth-Rasmussen M.S., Glarborg P., Østberg M., Larsen M.B., Sørensen S.W., Johnsson J.E., Jensen A.D., Christensen T.S. Proc. Combust. Inst. 29:2002;1329-1336.
28. H. Böhm, Personal communication.
29. K.L. Revzan, N.J. Brown, M. Frenklach, Soot Formation Model Codes, The Frenklach Group, 2002, http://www.me.berkeley.edu/soot/codes.
30. R.J. Kee, F.M. Rupley, J.A. Miller, Sandia Report SAND89-8009-UC-706, Sandia National Laboratories, 1994.
31. A.E. Lutz, R.J. Kee, J.A. Miller, Sandia Report SAND87-8248-UC-401, Sandia National Laboratories, 1990.
32. R.J. Kee, J.F. Grcar, M.D. Smooke, J.A. Miller, Sandia Report SAND85-8240, Sandia National Laboratories, 1985.
33. M.E. Coltrin, H.K. Moffat, R.J. Kee, F.M. Rupley, Sandia Report SAND93-0478, Sandia National Laboratories, 1993.
34. Haynes B.S., Wagner H.Gg. Prog. Energy Combust. Sci. 7:1981;229-273.
35. Lindstedt R.P., Maurice L., Meyer M. Faraday Discuss. 119:2001;409-432.
36. Lindstedt R.P., Rizos K.-A. Proc. Combust. Inst. 29:2002;2291-2298.
37. Glassman I., Nishida O., Sidebotham G. Bockhorn H. Soot Formation in Combustion - Mechanisms and Models. 1994;316 Springer-Verlag, Berlin.
38. Böhm H., Hesse D., Jander H., Lürs B., Pietscher J., Wagner H.Gg., Weiss M. Proc. Combust. Inst. 22:1988;403-411.
39. Takahashi F. Dryer F.L., Sawyer R.F. Physical and Chemical Aspects of Combustion, A Tribute to Irvin Glassman. Combust. Sci. and Technol. Book Series. 1997;161 Gordorn and Breach, Amsterdam.
40. Schung K.P., Manheimer-Timnat P., Yaccarino P., Glassman I. Combust. Sci. Technol. 22:1980;235-250.
41. Lindstedt R.P., Skevis G. Combust. Sci. Technol. 125:1997;73-137.
42. R.J. Kee, F.M. Rupley, J.A. Miller, Sandia Report SAND87-8215B, 1990.
43. Laskin A., Wang H., Law C.K. Int. Chem. Kinet. 3:2000;589.
44. A. Burcat, B. McBride, Technion Report TEA 697, Technion, Israel Institute of Technology, Haifa, 1993.
45. Michael J.V. Prog. Energy Combust. Sci. 18:1992;327.
46. Masten D.A., Hanson R.K., Bowman C.T. J. Phys. Chem. 94:1990;7119.
47. Mueller M.A., Yetter R.A., Dryer F.L. Proc. Combust. Inst. 27:1998;177.
48. Kim T.J., Yetter R.A., Dryer F.L. Proc. Combust. Inst. 25:1994;759.
49. Tsang W., Hampson R.F. J. Phys. Chem. Ref. Data. 15:1986;1087.
50. 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. 21:1992;411.
51. Jacobs T.A., Giedt R.R., Cohen N. J. Chem. Phys. 47:1967;54.
52. Miller J.A., Bowman C.T. Prog. Energy Combust. Sci. 15:1989;287.
53. Baulch D.L., Cobos C.J., Cox R.A., Frank P., Hayman G., Just Th., Kerr J.A., Murrells T., Pilling M.J., Troe J., Walker R.W., Warnatz J. J. Phys. Chem. Ref. Data. 23:1994;847.
54. Baulch D.L., Drysdale D.D., Horne D.G. Proc. Combust. Inst. 14:1973;107.
55. Atri G.M., Baldwin R.R., Jackson D., Walker R.W. Combust. Flame. 30:1977;1.
56. Dean A.M., Johnson R.L., Steiner D.C. Combust. Flame. 37:1980;41.
57. M. Frenklach, H. Wang, M. Goldenberg, G.P. Smith, D.M. Golden, C.T. Bowman, R.K. Hanson, W.C. Gardiner, V. Lissianski, GRI-Mech-2.11, an optimized detailed chemical reaction mechanism for methane combustion, Report No. GRI-95/0058, November 1, The Gas Research Institute, 1995, http://www.me. berkeley.edu/gri_mech/.
58. Tsang W. J. Phys. Chem. Ref. Data. 16:1987;471.
59. Estimates made in previous work by Miller and co-workers.
60. Miller J.A., Melius C.F. Combust. Flame. 91:1992;21.
61. Miller J.A., Mitchell R.E., Smooke M.D., Kee R.J. Proc. Combust. Inst. 19:1982;181.
62. Miller J.A., Volponi J.V., Pauwels J.-F. Combust. Flame. 105:1996;451.
63. Miller J.A., Melius C.F. Proc. Combust. Inst. 22:1989;1031.
64. Timonen R.S., Ratajczak E., Gutman D., Wagner A.F. J. Phys. Chem. 91:1987;5325.
65. Harding L.B., Wagner A.F. Proc. Combust. Inst. 21:1988;721.
66. Warnatz J. Gardiner W.C. Jr. Combustion Chemistry. 1984;Springer-Verlag, New York.
67. Timonen R.S., Ratajczak E., Gutman D. J. Phys. Chem. 92:1988;651.
68. G.P. Smith, D.M. Golden, M. Frenklach, N.W. Moriarty, B. Eiteneer, M. Goldenberg, C.T. Bowman, R.K. Hanson, S. Song, W.C. Gardiner Jr., V.V. Lissianski, Y. Qin, GRI-Mech 3.0, The Gas Research Institute, 2000, http://www.me.berkeley.edu/gri_mech/.
69. Skinner G.B., Lifshitz A., Scheller K., Burcat A. J. Chem. Phys. 56:1972;3853.
70. Tan Y., Dagaut P., Cathonnet M., Boettner J.C. Combust. Sci. Technol. 102:1994;21.
71. Yu C.L., Wang C., Frenklach M. J. Phys. Chem. 99:1995;14377.
72. Glarborg P., Miller J.A., Kee R.J. Combust. Flame. 65:1986;177.
73. Lightfoot P.D., Roussel P., Caralp F., Lesclaux R. J. Chem. Soc. Faraday Trans. 87:1991;3213.
74. Slemr F., Warneck P. Int. J. Chem. Kinet. 9:1977;267.
75. Vaghjiani G.L., Ravishankara A.R. J. Chem. Phys. 92:1990;996.
76. Atkinson R., Baulch D.L., Cox R.A., Hampson R.F. Jr., Kerr J.A., Troe J. J. Phys. Chem. Ref. Data. 21:1992;1125.
77. Husain D., Kirsch L.J. Trans. Faraday Soc. 67:1971;2025.
78. Messing I., Filseth S.V., Sadowski C.M., Carrington T. J. Chem. Phys. 74:1981;3874.
79. Berman M.R., Fleming J.W., Harvey A.B., Lin M.C. Proc. Combust. Inst. 19:1982;73.
80. Zabarnick S., Fleming J.W., Lin M.C. Proc. Combust. Inst. 21:1988;713.
81. Butler J.E., Fleming J.W., Goss L.P., Lin M.C. Am. Chem. Soc. Symp. Ser. 134:1980;397.
82. Dombrowsky Ch., Wagner H.Gg. Ber. Bunsenges. Phys. Chem. 96:1992;1048.
83. Bohland T., Dobe S., Temps F., Wagner H.Gg. Ber. Bunsenges. Phys. Chem. 89:1985;1110.
84. Braun W., Bass A.M., Pilling M. J. Chem. Phys. 52:1970;5131.
85. Bohland T., Temps F., Wagner H.Gg. Proc. Combust. Inst. 21:1988;841.
86. Hack W., Wagner H.Gg., Wilms A. Ber. Bunsenges. Phys. Chem. 92:1988;620.
87. Hack W., Koch M., Wagener R., Wagner H.Gg. Ber. Bunsenges. Phys. Chem. 93:1989;165.
88. Hayes F., Lawrance W.D., Staker W.S., King K.D. J. Phys. Chem. 100:1996;11314.
89. Tully F.P. Chem. Phys. Lett. 143:1988;510.
90. Zhang H.-X., Back M.H. Int. J. Chem. Kinet. 22:1990;21.
91. Mebel A.M., Diau E.W.G., Lin M.C., Morokuma K. J. Am. Chem. Soc. 118:1996;9759.
92. Pope C.J., Miller J.A. Proc. Combust. Inst. 28:2000;1519.
93. Fahr A., Laufer A., Klein R., Braun W. J. Phys. Chem. 95:1991;3218.
94. Opansky B.J., Leone S.R. J. Phys. Chem. 100:1996;4888.
95. Skjøth-Rasmussen M.S., Glarborg P., Østberg M., Larsen M.B., Sørensen S.W., Johnsson J.E., Jensen A.D., Christensen T.S. Proc. Combust. Inst. 29:2002;1329.
96. Laskin A., Wang H. Chem. Phys. Lett. 303:1999;43.
97. Laskin A., Wang H., Law C.K. Int. J. Chem. Kinet. 32:2000;589.
98. Harding L.B., Schatz G.C., Chiles R.A. J. Chem. Phys. 76:1982;5172.
99. Stephens J.W., Hall J.L., Solka H., Yan W.-B., Curl R.F., Glass G.P. J. Phys. Chem. 91:1987;5740.
100. Pedersen J.O.P., Opansky S.R., Leone B.J. J. Phys. Chem. 97:1993;6822.
101. Washida N., Hatakeyama S., Takagi H., Kyogoku T., Sato S. J. Chem. Phys. 78:1983;4533.
102. Oehlers C., Temps F., Wagner H.Gg., Wolf M. Ber. Bunsenges. Phys. Chem. 96:1992;171.
103. Glarborg P., Alzueta M.U., Dam-Johansen K., Miller J.A. Combust. Flame. 115:1998;1.
104. Van de Ven P., Peeters J. Bull. Soc. Chim. Belg. 99:1990;509.
105. Frank P., Bhaskaran K.A., Just Th. Proc. Combust. Inst. 21:1988;885.
106. Bauer W., Becker K.H., Meuser R. Ber. Bunsenges. Phys. Chem. 89:1985;340.
107. Williamson D.G., Bayes K.D. J. Am. Chem. Soc. 89:1967;3390.
108. Marinov N.M., Pitz W.J., Westbrook C.K., Castaldi M.J., Senkan S.M. Combust. Sci. Technol. 116:1996;211.
109. Hidaka Y., Nakamura T., Tinaka H., Jinno A., Kawano H., Higashihara T. Int. J. Chem. Kinet. 24:1992;761.
110. Tsang W. J. Phys. Chem. Ref. Data. 20:1991;221.
111. Dagaut P., Canthonnet M., Boettner J.C. Int. J. Chem. Kinet. 24:1992;813.
112. Canosa-Mas C.E., Frey H.M., Walsh R. J. Chem. Soc. Faraday Trans. 2:(81):1985;283.
113. Westbrook C.K., Pitz W.J. Combust. Sci. Technol. 37:1984;117.
114. Bozzelli J.W., Dean A.M. J. Phys. Chem. 97:1993;4427.
115. Davis S.G., Law C.K., Wang H. Combust. Flame. 119:1999;375.
116. Herbrechtsmeier P., Wagner H.Gg. Z. Phys. Chem. (Neue Folge). 93:1974;143.
117. Karni M., Oref I., Barzilai-Gilboa S., Lifshitz A. J. Phys. Chem. 92:1988;6924.
118. Glassman I. Combustion. 1996;Academic Press, San Diego.
119. Pauwels J.-F., Volponi J.V., Miller J.A. Combust. Sci. Technol. 110-111:1995;249.
120. Marinov N.M., Castaldi M.J., Melius C.F., Tsang W. Combust. Sci. Technol. 128:1997;295.
121. Richter H., Grieco W.J., Howard J.B. Combust. Flame. 119:1999;1.
122. Perry R.A. Combust. Flame. 58:1984;221.
123. Frank P., Just Th. Combust. Flame. 38:1980;231.
124. Ghibaudi E., Colussi A.J. J. Phys. Chem. 92:1988;5839.
125. Back M.H. Can. J. Chem. 49:1971;2199.
126. Fahr A., Stein S.E. Proc. Combust. Inst. 22:1990;1023.
127. Westmoreland P.R., Dean A.M., Howard J.B., Longwell J.P. J. Phys. Chem. 93:1989;8171.
128. Cole J.A., Bittner J.D., Longwell J.P., Howard J.B. Combust. Flame. 56:1984;51.
129. Kern R.D., Singh H.J., Wu C.H. Int. J. Chem. Kinet. 20:1988;731.
130. Wang H., Frenklach M. Combust. Flame. 110:1997;173.
131. Slagle I.R., Benscura A., Xing S.-B., Gutman D. Proc. Combust. Inst. 24:1992;653.
132. Dagaut P., Cathonnet M. Combust. Sci. Technol. 140:1998;225.
133. Adusei G.Y., Fontijn A. J. Phys. Chem. 97:1993;1406.
134. Hidaka Y., Higashihara T., Ninomiya N., Masaoka H., Nakamura T., Kawano H. Int. J. Chem. Kinet. 28:1996;137.
135. Hidaka Y., Higashihara T., Ninomiya N., Oshita H., Kawano H. J. Phys. Chem. 97:1993;10977.
136. Liu A., Mulac W.A., Jonah C.D. J. Phys. Chem. 92:1988;131.
137. Dean A.M. J. Phys. Chem. 89:1985;4600.
138. Hidaka Y., Higashihara T., Oki T., Kawano H. Int. J. Chem. Kinet. 27:1995;321.
139. Emdee J.I., Brezinsky K., Glassman I. J. Phys. Chem. 96:1992;2151.
140. Bittker D.A. Combust. Sci. Technol. 79:1991;49.
141. Dean A.M. J. Phys. Chem. 94:1990;1432.
142. Frank P., Herzler J., Just Th., Wahl C. Proc. Combust. Inst. 25:1994;833.
143. Yu T., Lin M.C., Melius C.F. Int. J. Chem. Kinet. 26:1994;1095.
144. Frenklach M., Clary D.W., Gardiner W.C., Stein S.E. Jr. Proc. Combust. Inst. 20:1984;887.
145. Harris S.J., Weiner A.M., Blint R.J. Combust. Flame. 72:1988;91.
146. Ko T., Adusei G.Y., Fontijn A. J. Phys. Chem. 95:1991;8745.
147. Lin C.-Y., Lin M.C. Aust. J. Chem. 39:1986;723.
148. Melius C.F., Miller J.A., Evleth E.M. Proc. Combust. Inst. 24:1992;621.
149. Louw R., Lucas H. J. Rec. Trav. Chim. 92:1973;55.
150. Shandross R.A., Longwell J.P., Howard J.B. Proc. Combust. Inst. 26:1996;711.
151. Orchard S.E., Thrush B.A. Proc. R. Soc. London A. 337:1974;257.
152. Ellis R.J., Frey H.M. J. Chem. Soc. A. 1966.
153. Kiefer J.H., Mizerka L.J., Patel M.R., Wei H.-C. J. Phys. Chem. 89:1985;2013.
154. Hippler H., Reihs C., Troe J. Proc. Combust. Inst. 23:1990;37.
155. Clark W.D., Price S.J. Can. J. Chem. 48:1970;1059.
156. He Y.Z., Mallard W.G., Tsang W. J. Phys. Chem. 92:1988;2196.
157. Marinov N.M., Pitz W.J., Westbrook C.K., Vincitore A.M., Castaldi M.J., Senkan S.M. Combust. Flame. 114:1998;192.
158. Brand U., Hippler H., Lindemann L., Troe J. J. Phys. Chem. 94:1990;6305.
159. Sauer M.C., Mani I. Jr. J. Phys. Chem. 74:1970;59.
160. Madronich S., Felder W. J. Phys. Chem. 89:1985;3556.
161. Appel J., Bockhorn H., Frenklach M. Combust. Flame. 121:2000;122.
162. Robaugh D., Tsang W. J. Phys. Chem. 90:1986;4159.
163. Colket M.B., Seery D.J. Proc. Combust. Inst. 25:1994;883.
164. Brouwer L., Troe J. Int. J. Chem. Kinet. 20:1988;379.