Automated mechanism generation. Part 2: Application to atmospheric chemistry of alkanes and oxygenates

Journal of Atmospheric Chemistry

Volumn 63, Issue 2, 2009, Pages 157-186

  Khan, Shumaila S ^a   Broadbelt, Linda J ^a  

^a Northwestern University   (United States)

Author keywords

Kinetic modeling; Mechanistic modeling; Ozone formation; VOC mixtures

Indexed keywords

ACETALDEHYDE; ACETONE; ALKANE DERIVATIVE; FORMALDEHYDE; NITRIC OXIDE; OCTANE; OXYGEN DERIVATIVE; OZONE; VOLATILE ORGANIC COMPOUND;

ALKANE; ATMOSPHERIC CHEMISTRY; MODELING; NITROGEN OXIDES; OZONE; REACTION KINETICS; VOLATILE ORGANIC COMPOUND;

AIR ANALYSIS; AIR POLLUTANT; ARTICLE; ATMOSPHERE; CHEMICAL ANALYSIS; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; CONCENTRATION (PARAMETERS); HEAT TREATMENT; PHOTOLYSIS; PROCESS MODEL; PROCESS OPTIMIZATION; REACTION ANALYSIS;

EID: 77955984046     PISSN: 01677764     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10874-010-9162-1     Document Type: Article

References (60)

1. SM Aschmann P Martin EC Tuazon J Arey R Atkinson 2001 Kinetic and product studies of the reactions of selected glycol ethers with OH radicals Environ. Sci. Technol. 35 20 4080 4088 10.1021/es010831k
2. R Atkinson 1997 Atmospheric reactions of alkoxy and β-hydroxyalkoxy radicals Int. J. Chem. Kinet. 29 2 99 111 10.1002/(SICI)1097-4601(1997)29: 2<99::AID-KIN3>3.0.CO;2-F
3. x Atmos. Environ. 34 12-14 2063 2101 10.1016/S1352-2310(99)00460-4 (Pubitemid 30151067)
4. R Atkinson ESC Kwok J Arey SM Aschmann 1995 Reactions of alkoxyl radicals in the atmosphere Faraday Discuss. 100 23 37 10.1039/fd9950000023
5. R Atkinson DL Baulch RA Cox RF Hampson Jr RF Kerr MJ Rossi J Troe 1997 Evaluated kinetic and photochemical data for atmospheric chemistry: supplement VI-IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry J. Phys. Chem. Ref. Data 26 6 1329 1499 10.1063/1.556010
6. R Atkinson EC Tuazon SM Aschmann 2000 Atmospheric chemistry of 2-pentanone and 2-heptanone Environ. Sci. Technol. 34 4 623 631 10.1021/es9909374 (Pubitemid 30106237)
7. Atkinson, R., Baulch, D.L., Cox, R.A., Crowley, J.N., Hampson, R.F. Jr., Kerr, J.A., Rossi, M.J., Troe, J.: Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry. Working Paper (2001)
8. x species Atmos. Chem. Phys. 4 1461 1738 10.5194/acp-4-1461-2004
9. B Aumont S Szopa S Madronich 2005 Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: Development of an explicit model based on a self generating approach Atmos. Chem. Phys. 5 2497 2517 10.5194/acp-5-2497-2005
10. 2 radicals at 298 K Ber. Bunsenges. Phys. Chem. 96 776 783
11. P Blowers RI Masel 1999 An extension of the Marcus equation for atom transfer reactions J. Phys. Chem. A. 103 35 7047 7054 10.1021/jp990039u
12. x mixtures Atmos. Environ. 28 20 3359 3368 10.1016/1352-2310(94)00165-H (Pubitemid 24361770)
13. LJ Broadbelt SM Stark MT Klein 1994 Computer generated pyrolysis modeling: on-the-fly generation of species, reactions, and rates Ind. Eng. Chem. Res. 33 4 790 799 10.1021/ie00028a003
14. LJ Broadbelt SM Stark MT Klein 1994 Computer generated reaction networks: on-the-fly calculation of species properties using computational quantum chemistry Chem. Eng. Sci. 49 24B 4991 5010
15. LJ Broadbelt SM Stark MT Klein 1995 Termination of computer-generated reaction mechanisms: species rank-based convergence criterion Ind. Eng. Chem. Res. 34 8 2566 2573 10.1021/ie00047a003
16. LJ Broadbelt SM Stark MT Klein 1996 Computer generated reaction modelling: decomposition and encoding algorithms for determining species uniqueness Comput. Chem. Eng. 20 2 113 129 10.1016/0098-1354(94)00009-D (Pubitemid 126403832)
17. Calvert, J.G., Atkinson, R., Kerr, J.A., Madronich, S., Moortgat, G.K., Wallington, T.J., Yarwood, G.: The Mechanisms of Atmospheric Oxidation of the Alkenes. Oxford University Press, New York (2000)
18. WPL Carter 1994 Development of ozone reactivity scales for volatile organic compounds J. Air Waste Manage. Assoc. 44 7 881 899
19. Carter, W.P.L.: Documentation of the SAPRC-99 Chemical Mechanism for VOC Reactivity Assessment. Working Paper, University of California, Riverside, California, Final Report to California Air Resources Board (2000)
20. WPL Carter R Atkinson 1987 An experimental study of incremental hydrocarbon reactivity Environ. Sci. Technol. 21 7 670 679 10.1021/es00161a008
21. WPL Carter R Atkinson 1989 Computer modeling study of incremental hydrocarbon reactivity Environ. Sci. Technol. 23 7 864 880 10.1021/es00065a017
22. x Int. J. Chem. Kinet. 28 7 497 530 10.1002/(SICI)1097-4601(1996)28:7<497::AID- KIN4>3.0.CO;2-Q
23. WPL Carter FW Lurmann 1991 Evaluation of a detailed gas-phase atmospheric reaction mechanism using environmental chamber data Atmos. Environ. 25A 12 2771 2806
24. Carter, W.P.L., Dongmin, L., Malkina, I.L., Fitz, D.: The University of California, Riverside Environmental Chamber Data Base for Evaluating Oxidant Mechanisms. Working Paper, University of California, Riverside, California, Report to US-EPA (1993)
25. Carter, W.P.L., Luo, D., Malkina, I.L., Pierce, J.A.: Environmental Chamber Studies of Atmospheric Reactivities of Volatile Organic Compounds. Effects of Varying Chamber and Light Source. Working Paper, University of California, Riverside, California, Final Report to National Renewable Energy Laboratory, Coordinating Research Council, Inc., California Air Resources Board, and South Coast Air Quality Management District (1995)
26. De Witt, M.J.: Elucidation of the Primary Reaction Pathways and Degradation Mechanism during Coprocessing of Polymeric Waste with Coal. Ph.D. Thesis, Northwestern University, Evanston, IL (1999)
27. DeMore, W.B., Sander, S.P., Golden, D.M., Hampson, R.F. Jr., Kurylo, M.J., Howard, C.J., Ravishankara, A.R., Kolb, C.E., Molina, M.J.: Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation No. 12. Working Paper, Jet Propulsion Laboratory, Pasadena, CA (1997)
28. RG Derwent ME Jenkin SM Saunders 1996 Photochemical ozone creation potentials for a large number of reactive hydrocarbons under European conditions Atmos. Environ. 30 2 181 199 10.1016/1352-2310(95)00303-G
29. DeWitt, M.J., Dooling, D.J., Broadbelt, L.J.: Computer generation of reaction mechanisms using quantitative rate information: application to long-chain hydrocarbon pyrolysis. Ind. Eng. Chem. Res. (7), 2228-2237 (2000)
30. MC Dodge 2000 Chemical oxidant mechanisms for air quality modeling: critical review Atmos. Environ. 34 12-14 2103 2130 10.1016/S1352-2310(99)00461-6 (Pubitemid 30151068)
31. 2O and re-evaluation of the atmospheric OH production rate Phys. Chem. Chem. Phys. 6 3333 3340 10.1039/b402483d
32. MG Evans M Polanyi 1938 Inertia and driving force of chemical reactions T. Faraday Soc. 34 11 29 10.1039/tf9383400011
33. Finlayson-Pitts, B.J., Pitts, J.N. Jr.: Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications. Academic, San Diego (1999)
34. MW Gery GZ Whitten JP Killus MC Dodge 1989 A photochemical kinetic mechanism for urban and regional scale computer modeling J. Geophys. Res. 94 D10 12925 12956 10.1029/JD094iD10p12925
35. LP Hillewaert JL Dierickx GF Froment 1988 Computer generation of reaction schemes and rate equations for thermal cracking AIChE J. 34 1 17 24 10.1002/aic.690340104
36. Jeffries, H.E., Sexton, K.G., Kamens, R.M., Holleman, M.S.: Outdoor Smog Chamber Experiments to Test Photochemical Models: Phase II. Working paper EPA/600/3-85/029, Report to the U.S. Environmental Protection Agency (1985)
37. ME Jenkin SM Saunders MJ Pilling 1997 The tropospheric degradation of volatile organic compounds: a protocol for mechanism development Atmos. Environ. 31 1 81 104 10.1016/S1352-2310(96)00105-7 (Pubitemid 26345702)
38. 3 photolysis product channels: quantum yields from observed energy thresholds J. Phys. Chem. 100 12 4713 4723 10.1021/jp952692x
39. 2O: implications for tropospheric chemistry J. Geophys. Res. 111 20312 10.1029/2005JD006805 (Pubitemid 44941296)
40. SS Khan LJ Broadbelt 2004 A group additivity approach for the prediction of wavelength-dependent absorption cross-sections Atmos. Environ. 38 7 1015 1022 10.1016/j.atmosenv.2003.10.054 (Pubitemid 38083233)
41. F Kirchner WR Stockwell 1996 Effect of peroxy radical reactions on the predicted concentrations of ozone, nitrogenous compounds, and radicals J. Geophys. Res. 101 D15 21007 21022 10.1029/96JD01519
42. S Madronich JG Calvert 1990 Permutation reactions of organic peroxy radicals in the troposphere J. Geophys. Res. 95 D5 5697 5715 10.1029/JD095iD05p05697
43. PA Makar SM Polavarapu 1997 Analytic solutions for gas-phase chemical mechanism compression Atmos. Environ. 31 7 1025 1039 10.1016/S1352-2310(96) 00252-X (Pubitemid 27062840)
44. PA Makar WR Stockwell SM Li 1996 Gas-phase chemical mechanism compression strategies: treatment of reactants Atmos. Environ. 30 6 831 842 10.1016/1352-2310(95)00357-6 (Pubitemid 26038713)
45. DM Matheu TA Lada II WH Green AM Dean JM Grenda 2001 Rate-based screening of pressure-dependent reaction networks Comput. Phys. Commun. 138 3 237 249 10.1016/S0010-4655(01)00237-5 (Pubitemid 32720027)
46. LT Molina MJ Molina 1986 Absolute absorption cross sections of ozone in the 185- to 350-nm wavelength range J. Geophys. Res. 91 14501 14508 10.1029/JD091iD13p14501
47. JJ Orlando GS Tyndall L Vereecken J Peeters 2000 The atmospheric chemistry of the acetonoxy radical J. Phys. Chem. A 104 49 11578 11588 10.1021/jp0026991 (Pubitemid 32036063)
48. J Pfaendtner LJ Broadbelt 2008 Mechanistic modeling of lubricant degradation. Part 1: structure-reactivity relationships for free-radical oxidation Ind. Eng. Chem. Res. 47 9 2886 2896 10.1021/ie0714807 (Pubitemid 351747402)
49. J Pfaendtner LJ Broadbelt 2008 Mechanistic modeling of lubricant degradation. Part 2: the autoxidation of decane and octane Ind. Eng. Chem. Res. 47 9 2897 2904 10.1021/ie071481z (Pubitemid 351747403)
50. E Ranzi P Gaffuri T Faravelli P Dagaut 1995 A wide-range modeling study of n-heptane oxidation Combust. Flame. 103 1-2 91 106 10.1016/0010-2180(95) 00091-J
51. SM Saunders S Pascoe AP Johnson M.J Pilling ME Jenkin 2003 Development and preliminary test results of an expert system for the automatic generation of tropospheric VOC degradation mechanisms Atmos. Environ. 37 13 1723 1735 10.1016/S1352-2310(03)00072-4 (Pubitemid 36349173)
52. WR Stockwell P Middleton JS Chang X Tang 1990 The second generation regional acid deposition model chemical mechanism for regional air quality modeling J. Geophys. Res. 95 16343 16367 10.1029/JD095iD10p16343
53. WR Stockwell F Kirchner M Kuhn S Seefeld 1997 A new mechanism for regional atmospheric chemistry modeling J. Geophys. Res. 102 25847 25880 10.1029/97JD00849
54. RG Susnow AM Dean WH Green Jr P Peczak LJ Broadbelt 1997 Rate-based construction of kinetic models for complex systems J. Phys. Chem. A 101 20 3731 3740 10.1021/jp9637690
55. 1D) in the photolysis of ozone between 289 and 329 nm as a function of temperature Geophys. Res. Lett. 25 2 143 146 10.1029/97GL03354
56. Tarjan, R.E.: Graph Algorithms in Chemical Computation. Algorithms for Chemical Computations. American Chemical Society, Washington, DC (1977)
57. AS Tomlin MJ Pilling T Turányi JH Merkin J Brindley 1992 Mechanism reduction for the oscillatory oxidation of hydrogen sensitivity and quasi-steady state analyses Combust. Flame. 91 107 130 10.1016/0010-2180(92) 90094-6
58. I Ugi J Bauer J Brandt J Friedrich J Gasteiger C Jochum W Schubert 1979 New applications of computers in chemistry Angew. Chem. Int. Edit. Engl. 18 2 111 123 10.1002/anie.197901111
59. H-W Wong XG Li MT Swihart LJ Broadbelt 2004 Detailed kinetic modeling of silicon nanoparticle formation chemistry via automated mechanism generation J. Phys. Chem. A 108 46 10122 10132 10.1021/jp049591w
60. H-W Wong JCA Nieto MT Swihart LJ Broadbelt 2004 Thermochemistry of silicon-hydrogen compounds generalized from quantum chemical calculations J. Phys. Chem. A 108 5 874 897 10.1021/jp030727k