Ethanol oxidation: Kinetics of the α-hydroxyethyl radical + O 2 reaction

Journal of Physical Chemistry A

Volumn 113, Issue 31, 2009, Pages 8923-8933

  Da Silvas, Gabriel ^a   Bozzelli, Joseph W ^b   Liang, Long ^c   Farrell, John T ^c  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b NEW JERSEY INSTITUTE OF TECHNOLOGY   (United States)

^c EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AUTO-IGNITION; BLEND COMPONENTS; C-C BONDS; CHEMICAL PROCESS; COMPRESSION RATIOS; COMPUTATIONAL CHEMISTRY; ETHANOL OXIDATION; FIRST-PRINCIPLES; FLEX-FUEL; FUEL BLENDS; FUEL COMPONENTS; GASOLINE ADDITIVES; GASOLINE ENGINES; HIGHER TEMPERATURES; IGNITION DELAYS; MASTER EQUATIONS; NEGATIVE-TEMPERATURE-COEFFICIENTS; RELATIVE INSTABILITY; RICE-RAMSPERGER-KASSEL-MARCUS; SINK-IN; TEMPERATURE CONDITIONS; VARIATIONAL TRANSITION STATE THEORY; VIBRATIONAL ENERGIES; VINYLALCOHOL; WHEEL EFFICIENCY;

ALDEHYDES; ASSOCIATION REACTIONS; BIOETHANOL; CHEMICAL BONDS; ELECTRONIC STATES; ETHANE; FUELS; GASOLINE; HYDROCARBONS; IGNITION; ISOMERS; LASERS; OXIDATION;

ETHANOL;

1 HYDROXYETHYL RADICAL; 1-HYDROXYETHYL RADICAL; ACETALDEHYDE; ALCOHOL; OXYGEN; OZONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; KINETICS; OXIDATION REDUCTION REACTION; TEMPERATURE; THERMODYNAMICS;

ACETALDEHYDE; ETHANOL; KINETICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXIDATION-REDUCTION; OXYGEN; OZONE; TEMPERATURE; THERMODYNAMICS;

EID: 68149147496     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903210a     Document Type: Article

References (47)

1. Cooke, D. F.; Dodson, M. G.; Williams, A. Combust. Flame 1971, 16, 233.
2. 8
3. Chase, M. W., Jr. J. Phys. Chem. Ref. Data, Monogr. 1998, 9, 1.
4. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451.
5. Ruscic, B.; Litorja, M.; Asher, R. L. J. Phys. Chem. A 1999, 103, 8625.
6. 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.-Y.; Liu, J.; Chen, W.; Schwenke, D. W. J. Phys. Chem. A 2002, 106, 2727.
7. Green, J. H. S. Chem. Ind. 1960, 1215.
8. Pittam, D. A.; Pilcher, G. J. Chem. Soc, Faraday Trans. 1 1972, 68, 2224.
9. Dunphy, M. P.; Patterson, P. M.; Simmie, J. M. J. Chem. Soc., Faraday Trans. 1991, 87, 2549.
10. Dunphy, M. P.; Simmie, J. M. J. Chem. Soc., Faraday Trans. 1991, 87, 1691.
11. Marinov, N. M. Int. J. Chem. Kinet. 1999, 31, 183.
12. Li, J.; Kazakov, A.; Dryer, F. L. Int. J. Chem. Kinet. 2001, 33, 859.
13. Li, J.; Kazakov, A.; Dryer, F. L. J. Phys. Chem. A 2004, 108, 7671.
14. da Silva, G.; Bozzelli, J. W.; Liang, L.; Farrell, J. T. Proceedings of the 5th U.S. Combustion Meeting, San Diego, March 2007.
15. Zádor, J.; Fernandes, R. X.; Georgievskii, Y.; Meloni, G.; Taatjes, C A.; Miller, J. A. Proc. Combust. Inst. 2009, 32, 271.
16. See; Schocker, A.; Uetake, M.; Kanno, N.; Koshi, M.; Tonokura, K. J. Phys. Chem. A 2007, 111, 6622, and references therein.
17. (a) Dibble, T. S. Chem. Phys. Lett. 2002, 355, 193.
18. (b) Olivella, S.; Bofill, J. M.; Solé, A. Chem.-Eur. J. 2001, 7, 3377.
19. (c) RamírezRamírez, V. M.; Serrano-Andrés, L. S.; Nebot-Gil, I. Theor. Chem. Acc. 2006, 116, 637.
20. (a) Hermans, I; Nguyen, T. L.; Jacobs, P. A.; Peeters, J. J. Am. Chem. Soc. 2004,126, 9908.
21. (b) Hermans, I.; Müller, J.-F.; Nguyen, T. L.; Jacobs, P. A.; Peeters, J. J. Phys. Chem. A 2005, 109, 4303.
22. Jacobson, M. Z. Environ. Sci. Technol. 2007, 41, 4150.
23. Kohse-Höinghaus, K.; Osswald, P.; Struckmeier, U.; Kasper, T.; Hansen, N.; Taatjes, C. A.; Wang, J.; Cool, T. A.; Gon, S.; Westmoreland, P. R. Proc. Combust. Inst. 2007, 31, 1119.
24. Archibald, A. T.; McGillen, M. R.; Taatjes, C. A.; Percival, C. J.; Shallcross, D. E. Geophys. Res. Lett. 2007, 34, L21801.
25. Keene, W. C.; Galloway, J. N. Atmos. Environ. 1984, 18, 2491.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision D.01, Gaussian; Wallingford, CT, 2004.
27. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
28. Ruscic, B.; Pinzón, R. E.; Morton, M. L.; von Laszevski, G.; Bittner, S. J.; Nijsure, S. G.; Amin, K. A.; Minkoff, M.; Wagner, A. F. J. Phys. Chem. A 2004, 108, 9979.
29. Mokrushin, V.; Bedanov, V.; Tsang, W.; Zachariah, M.; Knyazev, V. ChemRate, Version 1.5.2; National Institute of Standards and Testing; Gaithersburg, MD, 2006.
30. Eckart, C Phys. Rev. 1930, 35, 1303.
31. da Silva, G.; Bozzelli, J. W. J. Phys. Chem. A 2008, 112, 3566.
32. This transition state follows a more conventional H atom transfer reaction and subsequent ß scission and is described in ref 15.
33. da Silva, G.; Chen, C.-C.; Bozzelli, J. W. J. Phys. Chem. A 2007, 111, 8663.
34. da Silva, G.; Bozzelli, J. W. J. Phys. Chem. A 2006, 110, 13058.
35. da Silva, G.; Kim, C-H.; Bozzelli, J. W. J. Phys. Chem. A 2006, 110, 7925.
36. Ruscic, B.; Pinzón, 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. Sheng, C. Y.; Bozzelli, J. W.; Dean, A. M.; Chang, A. Y. J. Phys. Chem. A 2002, 106, 7276.
38. Bozzelli, J. W.; Sheng, C J. Phys. Chem. A 2002, 106, 1113.
39. Warnatz, J. Proc. Combust. Inst. 1992, 24, 553.
40. (a) Xingcai, L.; Yuchun, H.; Linlin, Z.; Zhen, H. Fuel 2006, 85, 1611.
41. (b) Hou, Y. C.; Lu, X. C.; Zu, L. L.; Ji, L. B.; Huang, Z. Energy Fuels 2006, 20, 1425.
42. (c) Caton, P. A.; Hamilton, L. J.; Cowart, J. S. SI Combust. (SAE Special PuU. SP-2127) 2007, 15.
43. (a) Halstead, M. P.; Prothero, A.; Quinn, C. P. Proc. R. Soc. London, Ser. A 1971, 322, 377.
44. (b) Cavanagh, J.; Cox, R. A.; Olson, G. Combust. Flame 1990, 82, 15.
45. Taatjes, C. A.; Hansen, N.; Mcllroy, A.; Miller, J. A.; Senosiain, J. P.; Klippenstein, S. J.; Qi, F.; Sheng, L.; Zhang, Y.; Cool, T. A.; Wang, J.; Westmoreland, P. R.; Law, M. E.; Kasper, T.; Kohse-Höinghaus, K. Science 2005, 308, 1887.
46. Miyoshi, A.; Matsui, H.; Washida, N. Chem. Phys. Lett. 1989, 160, 291.
47. 2 significantly lower than those reported here and in ref 15.