The chemical mechanism generation programme CHEMATA - Part 1: The programme and first applications

Atmospheric Environment

Volumn 39, Issue 6, 2005, Pages 1143-1159

  Kirchner, Frank ^a  

^a EPFL   (Switzerland)

Author keywords

Air quality modelling; Gasphase chemistry; Lumped mechanism; Mechanism generation; Tropospheric ozone

Indexed keywords

ATOMS; CHEMICAL REACTIONS; DATA REDUCTION; INFORMATION ANALYSIS; MOLECULAR STRUCTURE; MOLECULES; TROPOSPHERE;

CHEMICAL MECHANISM; FUNCTIONAL GROUP; GASPHASE; LUMPING;

STRUCTURE (COMPOSITION);

FUNCTIONAL GROUP; RADICAL;

AIR QUALITY; ATMOSPHERIC CHEMISTRY; NUMERICAL MODEL; OZONE; TROPOSPHERE;

ARTICLE; ATMOSPHERE; ATOM; CHEMICAL ANALYSIS; CHEMICAL MECHANISM ADAPTATION TO TROPOSPHERIC APPLICATIONS PROGRAM; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER MODEL; COMPUTER PROGRAM; DATA ANALYSIS; EXPERIMENT; GAS; HUMAN COMPUTER INTERACTION; INFORMATION PROCESSING; KINETICS; MOLECULE; PRIORITY JOURNAL; REACTION ANALYSIS; SENSITIVITY ANALYSIS; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

EID: 13244259267     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2004.09.086     Document Type: Article

References (28)

1. 3 radical with alkanes at 296±2 K Atmospheric Environment 29 1995 2311 2316
2. R. Atkinson Gas-phase tropospheric chemistry of organic compounds a review Atmospheric Environment A 24 1990 1 41
3. R. Atkinson Gas-phase tropospheric chemistry of organic compounds a review Journal of Physical and Chemical Reference Data, Monographs 2 1994 1 216
4. N. Carslaw, D.J. Creasey, D.E. Heard, A.C. Lewis, J.B. McQuaid, M.J. Pilling, P.S. Monks, B.J. Bandy, and S.A. Penkett Modelling OH, HO2 and RO2 radicals in the marine boundary layer 1. Model construction and comparison with measurements Journal of Geophysical Research 104 1999 30241 30255
5. N. Carslaw, P.J. Jacobs, and M.J. Pilling Modelling OH, HO2 and RO2 radicals in the marine boundary layer 2. Mechanism reduction and uncertainty analysis Journal of Geophysical Research 104 1999 30257 30273
6. W.P.L. Carter A detailed mechanism for the gas-phase atmospheric reactions of organic compounds Atmospheric Environment A 24 1990 481 518
7. Carter, W.P.L., 2000. Documentation of the SAPRC-99 chemical mechanism for VOC reactivity assessment. Final Report to California Air Resources Board Contract No. 92-329, and 95-308, May 2000.
8. D.J. Fish The automatic generation of reduced mechanisms for tropospheric chemistry modelling Atmospheric Environment 34 2000 1563 1574
9. H. Geiger, I. Barnes, K.H. Becker, B. Bohn, T. Brauers, B. Donner, H.P. Dorn, M. Elend, C.M. Freitas Dinis, D. Grossmann, H. Hass, H. Hein, A. Hoffmann, L. Hoppe, F. Hülsemann, D. Kley, B. Klotz, H.G. Libuda, T. Maurer, D. Mihelcic, G.K. Moortgat, R. Olariu, P. Neeb, D. Poppe, L. Ruppert, C.G. Sauer, O. Shestakov, H. Somnitz, W.R. Stockwell, L.P. Thüner, A. Wahner, P. Wiesen, F. Zabel, R. Zellner, and C. Zetzsch Chemical mechanism development laboratory studies and model applications Journal of Atmospheric Chemistry 42 2002 323 357
10. M.W. Gery, G.Z. Whitten, J.P. Killus, and M.C. Dodge A photochemical kinetics mechanism for urban and regional scale computer modelling Journal of Geophysical Research 94 1989 12925 12956
11. M.E. Jenkin, S.M. Saunders, V. Wagner, and M.J. Pilling Protocol for the development of the master chemical mechanism, MCM v3 (part B) tropospheric degradation of aromatic volatile organic compounds Atmospheric Chemistry and Physics 3 2003 181 193
12. Junier, M., Kirchner, F., Clappier, A., van den Bergh, H., this issue. The chemical mechanism generation programme CHEMATA. Part 2: Comparison of four chemical mechanisms for mesoscale calculation of atmospheric pollution. Atmospheric Environment.
13. F. Kirchner, and W.R. Stockwell Effect of peroxy radical reactions on the predicted concentrations of ozone, nitrogenous compounds, and radicals Journal of Geophysical Research 101 1996 21007 21022
14. F. Kirchner, A. Mayer-Figge, F. Zabel, and K.H. Becker Thermal stability of peroxynitrates International Journal of Chemical Kinetics 31 1999 127 144
15. M. Kuhn, P.J.H. Builtjes, D. Poppe, D. Simpson, W.R. Stockwell, Y. Andersson-Sköld, A. Baart, M. Das, F. Fiedler, Ø. Hov, F. Kirchner, P.A. Makar, K.B. Milford, M.G.M. Roemer, R. Ruhnke, A. Strand, B. Vogel, and H. Vogel Intercomparison of the gas-phase chemistry in several chemistry and transport models Atmospheric Environment 32 1998 693 709
16. E.S.C. Kwok, and R. Atkinson Estimation of hydroxyl radical rate constants for gas phase organic compounds using a structure-reactivity relationship an update Atmospheric Environment 29 1995 1685 1695
17. Laval-Szopa, S., Several posters and oral presentations available at: http://www.lisa.univ-paris12.fr/~laval/.
18. H.G. Libuda, O. Shestakov, J. Theloke, and F. Zabel Relative-rate study of thermal decomposition of the 2-butoxyl radical in the temperature range 280-313 K Physical Chemistry Chemical Physics 4 2002 2579 2586
19. y speciation predicted by three photochemical mechanisms Atmospheric Environment 33 1999 1073 1084
20. Lurman, F.W., Carter, W.P., Coyner, L.A., 1987. A surrogate species chemical reaction mechanism for urban-scale air quality simulation models, I, adaptation of the mechanism. Report 600/3-87/014A, Environment Protection Agency, Washington DC.
21. P. Middleton, W.R. Stockwell, and W.P.L. Carter Aggregation and analysis of volotile organic compound emissions for regional modelling Atmospheric Environment A 24 1990 1107 1133
22. P. Neeb Structure-reactivity based estimation of the rate constants for hydroxyl radical reactions with hydrocarbons Journal of Atmospheric Chemistry 35 2000 295 315
23. Pilling, M., Pascoe, S., Bloss, C., Saunders, S., Jenkin, M., Carslaw, N., Derwent, D., 2002. http://www.chem.leeds.ac.uk/Atmospheric/MCM/mcmproj.html.
24. Sahm, P., Kirchner, F., Moussiopoulos, N., 1998. Development and validation of the multilayer model muse - the impact of the chemical reaction mechanism on the air quality predictions. In: Gryning, S.E., Chaumerliac, N., (Eds.), Air pollution Modelling and its Applications XII, New York.
25. S.M. Saunders, M.E. Jenkin, R.G. Derwent, and M.J. Pilling Protocol for the development of the master chemical mechanism, MCM v3 (Part A) tropospheric degradation of non-aromatic volatile organic compounds Atmospheric Chemistry Physics 3 2003 161 180
26. S.M. Saunders, S. Pascoe, A.P. Johnson, M.J. Pilling, and M.E. Jenkin Development and preliminary test results of an expert system for the automatic generation of tropospheric VOC degradation mechanisms Atmospheric Environment 37 2003 1723 1735
27. Simpson D., Andersson-Sköld, Y.A., Jenkin, M.E., 1993. Updating the chemical scheme for the EMEP MSC-W oxidant model: current status. EMEP MSC-W Note 2/93. The Norwegian Meteorological Institute, Oslo, Norway.
28. W.R. Stockwell, F. Kirchner, M. Kuhn, and S. Seefeld A new mechanism for regional atmospheric chemistry modelling Journal of Geophysical Research 102 1997 25,847 25,879