Atmospheric chemistry of two biodiesel model compounds: Methyl propionate and ethyl acetate

Journal of Physical Chemistry A

Volumn 115, Issue 32, 2011, Pages 8906-8919

  Andersen, Vibeke F ^a   Berhanu, Tesfaye A ^a   Nilsson, Elna J K ^a   Jørgensen, Solvejg ^a   Nielsen, Ole John ^a   Wallington, Timothy J ^b   Johnson, Matthew S ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b FORD MOTOR COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACID ANHYDRIDE; ALKOXY RADICALS; BRANCHING RATIO; CCSD; CHLORINE ATOM; ETHYL ACETATES; METHYL GROUP; METHYL PROPIONATES; METHYL PYRUVATE; MODEL COMPOUND; O RADICALS; OH RADICAL; OXIDATION PATHWAY; PEROXY RADICALS; PRODUCT YIELDS; PROPIONIC ACIDS; RELATIVE RATE TECHNIQUES; STATIONARY POINTS; TRANSITION STATE THEORIES;

ACETIC ACID; ATOMS; CHEMICAL ACTIVATION; CHLORINE; ESTERIFICATION; ESTERS; FORMALDEHYDE; FORMIC ACID; FREE RADICALS; FUNCTIONAL GROUPS; HIGH ENERGY PHYSICS; ISOMERS; OXIDATION; PH; RATE CONSTANTS; VOLATILE FATTY ACIDS;

ATMOSPHERIC CHEMISTRY;

ACETIC ACID DERIVATIVE; ACETIC ACID ETHYL ESTER; BIOFUEL; CHLORINE; ESTER; HYDROXYL RADICAL; NITRIC OXIDE; ORGANIC COMPOUND; OXYGEN; PROPIONIC ACID DERIVATIVE;

ARTICLE; ATMOSPHERE; CHEMISTRY; COMPUTER SIMULATION; INFRARED SPECTROPHOTOMETRY; KINETICS; OXIDATION REDUCTION REACTION;

ACETATES; ATMOSPHERE; BIOFUELS; CHLORINE; COMPUTER SIMULATION; ESTERS; HYDROXYL RADICAL; KINETICS; NITRIC OXIDE; ORGANIC CHEMICALS; OXIDATION-REDUCTION; OXYGEN; PROPIONATES; SPECTROPHOTOMETRY, INFRARED;

EID: 80051706750     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp204819d     Document Type: Article

References (40)

1. Bendtz, K. EU-25-Oilseeds and products: Biofuels situation in the European Union 2005, GAIN report; USDA and Foreign Agricultural Service: Washington DC, 2007.
2. Worldwatch Institute Biofuels for transport. London: Earthscan: Oxford, 2007.
3. European Biodiesel Board. http://www.ebb-eu.org/stats.php, 2010
4. Mellouki, A.; Le Bras, G.; Sidebottom, H. Chem. Rev. 2003, 103, 5077
5. Calvert, J. G.; Mellouki, A.; Orlando, J. J.; Pilling, M. J.; Wallington, T. J., Mechanisms of Atmospheric Oxidation of the Oxygenates; Oxford University Press: Oxford and New York, 2011.
6. Notario, A.; Le Bras, G.; Mellouki, A. J. Phys. Chem. A 1998, 102, 3112
7. Cavalli, F.; Barnes, I.; Becker, K. H.; Wallington, T. J. J. Phys. Chem. A 2000, 104, 11310
8. Wallington, T. J.; Dagaut, P.; Liu, R.; Kurylo, M. J. Int. J. Chem. Kinet. 1988, 20, 177
9. Le Calvé, S.; Le Bras, G.; Mellouki, A. J. Phys. Chem. A 1997, 101, 9137
10. Cuevas, C. A.; Notario, A.; Martinez, E.; Albaladejo, J. Atmos. Environ. 2005, 39, 5091
11. Xing, J.-H.; Takahashi, K.; Hurley, M. D.; Wallington, T. J. Chem. Phys. Lett. 2009, 474, 268
12. El Boudali, A.; Le Calve, S.; Le Bras, G.; Mellouki, A. J. Phys. Chem. 1996, 100, 12364
13. Picquet-Varrault, B.; Heroux, S.; Chebbi, A.; Doussin, J.-F.; Durand-Jolibois, R.; Monod, A.; Loirat, H.; Carlier, P. Int. J. Chem. Kinet. 1998, 30, 839
14. Tuazon, E. C.; Aschmann, S. M.; Atkinson, R.; Carter, W. P. L. J. Phys. Chem. A 1998, 102, 2316
15. Picquet-Varrault, B.; Doussin, J.-F.; Durand-Jolibois, R.; Carlier, P. Phys. Chem. Chem. Phys. 2001, 3, 2595
16. Orlando, J. J; Tyndall, G. S. Int. J. Chem. Kinet. 2010, 42, 397
17. Nilsson, E. J.; Eskebjerg, C.; Johnson, M. S. Atmos. Environ. 2009, 43, 3029
18. Wallington, T. J.; Gierczak, C. A.; Ball, J. C.; Japar, S. M. Int. J. Chem. Kinet. 1989, 21, 1077
19. Jørgensen, S.; Andersen, V. F.; Nilsson, E. J. K; Nielsen, O. J.; Johnson, M. S. Chem. Phys. Lett. 2010, 490, 116
20. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1998, 37, 785
21. Becke, A. D. J. Chem. Phys. 1993, 98, 1372
22. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007
23. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968-5975
24. Frisch, M. J. GAUSSIAN 03, Revision C.02; GAUSSIAN, Inc.: Wallingford, CT, 2004.
25. McQuarrie, D. A. Statistical Mechanics; Harper Collins Publisher: New York, 1976.
26. Wigner, E. Z. Phys. Chem., Abt. B 1932, 19, 203-216
27. Tyndall, G. S.; Pimentel, A. S.; Orlando, J. J. J. Phys. Chem. A 2004, 108, 6850
28. Christensen, L. K.; Ball, J. C.; Wallington, T. J. J. Phys. Chem. A 2000, 104, 345
29. Andersen, V. F.; Nilsson, E. J. K.; Jørgensen, S.; Nielsen, O. J.; Johnson, M. S. Chem. Phys. Lett. 2009, 472, 23
30. Nilsson, E.; Johnson, M. S.; Taketani, F.; Matsumi, Y.; Hurley, M. D.; Wallington, T. J. Atmos. Chem. Phys. 2007, 7, 5873
31. Christensen, L. K.; Wallington, T. J.; Gushin, A.; Hurley, M. D. J. Phys. Chem. A 1999, 103, 4202
32. Meagher, R. J.; McIntosh, M. E.; Hurley, M. D.; Wallington, T. J. Int. J. Chem. Kinet. 1997, 29, 619
33. Kwok, E. S. C.; Atkinson, R. Atmos. Environ. 1995, 29, 1685
34. Le Calvé, S.; Le Bras, G.; Mellouki, A. J. Phys. Chem. A 1997, 101, 9137
35. Prinn, R; Weiss, R. F.; Miller, B. R.; Huang, J. A.; Cunnold, D. M.; Fraser, P. J.; Hartley, D. E.; Simmonds, P. G. Science 1995, 269, 187
36. Saunders, S. M.; Jenkin, M. E.; Derwent, R. G.; Pilling, M. J. Atmos. Chem. Phys. 2003, 3, 161
37. Wine, P. H.; Semmes, D. H. J. Phys. Chem. 1983, 87, 3572
38. Wallington, T. J.; Andino, J. M.; Lorkovic, I. M.; Kaiser, E. W.; Marston, G. J. Phys. Chem. 1990, 94, 3644
39. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Crowley, J. N.; Hampson, R. F.; Hynes, R. G.; Jenkin, M. E.; Rossi, M. J.; Troe, J. Atmos. Chem. Phys. 2006, 6, 3625
40. Calvert, J. G.; Derwent, R. G.; Orlando, J. J.; Tyndall, G. S.; Wallington, T. J. Mechanism of atmospheric oxidation of the alkanes; Oxford University Press: Oxford and New York, 2008.