Implementation and initial application of the near-explicit Master Chemical Mechanism in the 3D Community Multiscale Air Quality (CMAQ) model

Atmospheric Environment

Volumn 45, Issue 19, 2011, Pages 3244-3256

  Ying, Qi ^a   Li, Jingyi ^a  

^a Department of Electrical and Computer Engineering   (United States)

Author keywords

Emission inventory; Near explicit photochemical mechanism; Photochemical modeling; TexAQS 2000; Volatile organic compounds

Indexed keywords

AVERAGE CONCENTRATION; COMMUNITY MULTI-SCALE AIR QUALITIES; EMISSION INVENTORIES; EVAPORATIVE EMISSION; INDUSTRIAL FACILITIES; MASTER CHEMICAL MECHANISM; MODEL PERFORMANCE; NEAR-EXPLICIT PHOTOCHEMICAL MECHANISM; OZONE CONCENTRATION; OZONE EPISODES; OZONE PRECURSORS; PHOTOCHEMICAL MODELING; STRONG CORRELATION; TEXAQS 2000; VOC EMISSIONS;

AIR QUALITY; ETHANE; OLEFINS; OZONE; PROPANE; THREE DIMENSIONAL COMPUTER GRAPHICS; VOLATILE ORGANIC COMPOUNDS;

THREE DIMENSIONAL;

ALKANE; ALKENE; ETHANE; OZONE; PROPANE; VOLATILE ORGANIC COMPOUND;

AIR QUALITY; CORRELATION; EMISSION INVENTORY; EVAPORATION; INDUSTRIAL EMISSION; OZONE; VOLATILE ORGANIC COMPOUND;

AIR MONITORING; AIR QUALITY; ARTICLE; EXHAUST GAS; PRIORITY JOURNAL; UNITED STATES;

TEXAS; UNITED STATES;

EID: 79955616724     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2011.03.043     Document Type: Article

References (51)

1. Bloss C., Wagner V., Jenkin M.E., Volkamer R., Bloss W.J., Lee J.D., Heard D.E., Wirtz K., Martin-Reviejo M., Rea G., Wenger J.C., Pilling M.J. Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons. Atmos. Chem. Phys. 2005, 5:641-664.
2. Brown S.G., Main H.H. Acquisition, Review and Analysis of Auto-GC VOC Data in the Houston Area 1998-2001 2002, Sonoma Technology, Inc., Petaluma, CA.
3. Brown, S.G., Reid, S.B., Roberts, P.T., Buhr, M.P., Funk, T.H., Kim, E., Hopke, P.K., 2004a. Reconciliation of the VOC and NOx Emission Inventory with Ambient Data in the Houston, Texas Region, 13th International Emission Inventory Conference "Working for Clean Air in Clearwater", Clearwater, FL.
4. Brown, S.G., Reid, S.B., Roberts, P.T., Funk, T.H., Kim, E., Hopke, P.K., 2004b. Reconciliation of the VOC and NOx Emission Inventory with Ambient Data in the Houston, Texas Region., International Emission Inventory Conference "Working for Clean Air in Clearwater", Clearwater, FL.
5. Buzcu-Guven B., Fraser M.P. Comparison of VOC emissions inventory data with source apportionment results for Houston, TX. Atmos. Environ. 2008, 42:5032-5043.
6. Buzcu B., Fraser M.P. Source identification and apportionment of volatile organic compounds in Houston, TX. Atmos. Environ. 2006, 40:2385-2400.
7. Byun D.W., Kim S.T., Kim S.B. Evaluation of air quality models for the simulation of a high ozone episode in the Houston metropolitan area. Atmos. Environ. 2007, 41:837-853.
8. Byun D.W., Schere K.L. Review of the governing equations, computational algorithms and other components of the models-3 Community Multiscale Air Quality (CMAQ) modeling system. Appl. Mechanics Rev. 2006, 59:51-78.
9. 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 2000, Oxford University Press.
10. Carslaw N., Creasey D.J., Heard D.E., Lewis A.C., McQuaid J.B., Pilling M.J., Monks P.S., Bandy B.J., Penkett S.A. Modeling OH, HO2, and RO2 radicals in the marine boundary layer - 1. Model construction and comparison with field measurements. J. Geophys. Research-Atmospheres 1999, 104:30241-30255.
11. Carter W.P.L. A detailed mechanism for the gas-phase atmospheric reactions of organic compounds. Atmos. Environment. Part A. Gen. Top. 1990, 24:481-518.
12. Carter W.P.L. Development of ozone reactivity scales for volatile organic-compounds. J. Air Waste Manage. Assoc. 1994, 44:881-899.
13. Carter W.P.L. Documentation of the SAPRC-99 Chemical Mechanism for VOC Reactivity Assessment, Report to the California Air Resources Board 2000, Available at:. http://www.cert.ucr.edu/%7Ecarter/reactdat.htm.
14. Carter, W.P.L., 2004. Development of a Chemical Speciation Database and Software for Processing VOC Emissions for Air Quality Models, Proceedings of the 13th International Emission Inventory Conference "Working for Clean Air in Clearwater", Clearwater, Florida, USA.
15. Carter W.P.L. Development of the SAPRC-07 chemical mechanism. Atmos. Environ. 2010, 44(40):5324-5335.
16. Carter W.P.L. Development of a condensed SAPRC-07 chemical mechanism. Atmos. Environ. 2010, 44(40):5336-5345.
17. Chen S.A., Ren X.R., Mao J.Q., Chen Z., Brune W.H., Lefer B., Rappengluck B., Flynn J., Olson J., Crawford J.H. A comparison of chemical mechanisms based on TRAMP-2006 field data. Atmos. Environ. 2010, 44:4116-4125.
18. Dodge M.C. Chemical oxidant mechanisms for air quality modeling: critical review. Atmos. Environ. 2000, 34:2103-2130.
19. Emmerson K.M., MacKenzie A.R., Owen S.M., Evans M.J., Shallcross D.E. A Lagrangian model with simple primary and secondary aerosol scheme 1: comparison with UK PM10 data. Atmos. Chem. Phys. 2004, 4:2161-2170.
20. Guidance on the use of models and other analyses for demonstrating attainment of air quality goals for ozone, PM2.5 and regional Haze. Agency, U.S.E.P. 2007, EPA, Research Triangle Park, North Carolina.
21. Fraser M.P., Kleeman M.J., Schauer J.J., Cass G.R. Modeling the atmospheric concentrations of individual gas-phase and particle-phase organic compounds. Environ. Sci. Technol. 2000, 34:1302-1312.
22. Gery M.W., Whitten G.Z., Killus J.P., Dodge M.C. A photochemical kinetics mechanism for urban and regional scale computer modeling. J. Geophys. Research-Atmospheres 1989, 94:12925-12956.
23. Gilman J.B., Kuster W.C., Goldan P.D., Herndon S.C., Zahniser M.S., Tucker S.C., Brewer W.A., Lerner B.M., Williams E.J., Harley R.A., Fehsenfeld F.C., Warneke C., de Gouw J.A. Measurements of volatile organic compounds during the 2006 TexAQS/GoMACCS campaign: industrial influences, regional characteristics, and diurnal dependencies of the OH reactivity. J. Geophys. Research-Atmospheres 2009, 114.
24. Harley R.A., Cass G.R. Modeling the atmospheric concentrations of individual volatile organic-compounds. Atmos. Environ. 1995, 29:905-922.
25. Jacob D.J., Field B.D., Jin E., Bey I., Li Q., Logan Jennifer A., Yantosca R.M. Atmospheric Budget of acetone. J. Geophys. Research-Atmospheres 2002, 107(D10).
26. Jacobson M.Z., Ginnebaugh D.L. Global-through-urban nested three-dimensional simulation of air pollution with a 13,600-reaction photochemical mechanism. J. Geophys. Research-Atmospheres 2010, 115(D14304).
27. Jacobson M.Z., Turco R.P. SMVGEAR: a sparse-matrix, vectorized gear code for atmospheric models. Atmos. Environ. 1994, 28:273-284.
28. Jenkin M.E., Saunders S.M., Pilling M.J. The tropospheric degradation of volatile organic compounds: a protocol for mechanism development. Atmos. Environ. 1997, 31:81-104.
29. Jenkin M.E., Saunders S.M., Wagner V., Pilling M.J. Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part B): tropospheric degradation of aromatic volatile organic compounds. Atmos. Chem. Phys. 2003, 3:181-193.
30. Johnson D., Jenkin M.E., Wirtz K., Martin-Reviejo M. Simulating the formation of secondary organic aerosol from the photooxidation of toluene. Environ. Chem. 2004, 1:150-165.
31. Johnson D., Jenkin M.E., Wirtz K., Martin-Reviejo M. Simulating the formation of secondary organic aerosol from the photooxidation of aromatic hydrocarbons. Environ. Chem. 2005, 2:35-48.
32. Johnson D., Utembe S.R., Jenkin M.E. Simulating the detailed chemical composition of secondary organic aerosol formed on a regional scale during the TORCH 2003 campaign in the southern UK. Atmos. Chem. Phys. 2006, 6:419-431.
33. Johnson D., Utembe S.R., Jenkin M.E., Derwent R.G., Hayman G.D., Alfarra M.R., Coe H., McFiggans G. Simulating regional scale secondary organic aerosol formation during the TORCH 2003 campaign in the southern UK. Atmos. Chem. Phys. 2006, 6:403-418.
34. Kuster W.C., Jobson B.T., Karl T., Riemer D., Apel E., Goldan P.D., Fehsenfeld F.C. Intercomparison of volatile organic carbon measurement techniques and data at la porte during the TexAQS2000 Air Quality Study. Environ. Sci. Technol. 2004, 38:221-228.
35. Leuchner M., Rappenglück B. VOC source-receptor relationships in Houston during TexAQS-II. Atmos. Environ. 2010, 44:4056-4067.
36. Liang J.Y., Jacobson M.Z. Comparison of a 4000-reaction chemical mechanism with the carbon bond IV and an adjusted carbon bond IV-EX mechanism using SMVGEAR II. Atmos. Environ. 2000, 34:3015-3026.
37. Mena-Carrasco M., Carmichael G.R., Campbell J.E., Zimmerman D., Tang Y., Adhikary B., D'Allura A., Molina L.T., Zavala M., Garcia A., Flocke F., Campos T., Weinheimer A.J., Shetter R., Apel E., Montzka D.D., Knapp D.J., Zheng W. Assessing the regional impacts of Mexico City emissions on air quality and chemistry. Atmos. Chem. Phys. 2009, 9:3731-3743.
38. Nam J., Kimura Y., Vizuete W., Murphy C., Allen D.T. Modeling the impacts of emission events on ozone formation in Houston, Texas. Atmos. Environ. 2006, 40:5329-5341.
39. Rethinking the Ozone Problem in Urban and Regional Air Pollution. National Research Council Committee on Tropospheric Ozone Formation and Measurement 1991, NRC, National Academy Press, Washington D.C.
40. Park C., Schade G.W., Boedeker I. Flux measurements of volatile organic compounds by the relaxed eddy accumulation method combined with a GC-FID system in urban Houston, Texas. Atmos. Environ. 2010, 44:2605-2614.
41. Pinho P.G., Pio C.A., Carter W.P.L., Jenkin M.E. Evaluation of alkene degradation in the detailed tropospheric chemistry mechanism, MCM v3, using environmental chamber data. J. Atmos. Chem. 2006, 55:55-79.
42. Pinho P.G., Pio C.A., Carter W.P.L., Jenkin M.E. Evaluation of alpha- and beta-pinene degradation in the detailed tropospheric chemistry mechanism, MCM v3.1, using environmental chamber data. J. Atmos. Chem. 2007, 57:171-202.
43. Pinho P.G., Pio C.A., Jenkin M.E. Evaluation of isoprene degradation in the detailed tropospheric chemical mechanism, MCM v3, using environmental chamber data. Atmos. Environ. 2005, 39:1303-1322.
44. Russell A., Dennis R. NARSTO critical review of photochemical models and modeling. Atmos. Environ. 2000, 34:2283-2324.
45. Seinfeld J.H., Pandis S.N. Atmospheric Chemistry and Physics: From Air Pollution to Climate Change 2006, Wiley-Interscience, New York.
46. Song J., Vizuete W., Chang S., Allen D., Kimura Y., Kemball-Cook S., Yarwood G., Kioumourtzoglou M.-A., Atlas E., Hansel A., Wisthaler A., McDonald-Buller E. Comparisons of modeled and observed isoprene concentrations in southeast Texas. Atmos. Environ. 2008, 42:1922-1940.
47. Estimation programs interface suite™ for Microsoft® Windows, 4.0. United States Environmental Protection Agency 2009, USEPA, Washington, DC, USA.
48. Vukovich J.M., Pierce T. The Implementation of BEIS3 within the SMOKE Modeling Framework 2002, MCNC-Environmental Modeling Center, Research Triangle Park, National Oceanic and Atmospheric Administration.
49. Watson J.G., Chow J.C., Fujita E.M. Review of volatile organic compound source apportionment by chemical mass balance. Atmos. Environ. 2001, 35:1567-1584.
50. Ying Q., Krishnan A. Source contributions of volatile organic compounds to ozone formation in southeast Texas. J. Geophys. Res. 2010, 115(D17306).
51. Zhao W., Hopke P.K., Karl T. Source identification of volatile organic compounds in Houston Texas. Environ. Sci. Technol. 2004, 38:1338-1347.