Examining the impact of heterogeneous nitryl chloride production on air quality across the United States

Atmospheric Chemistry and Physics

Volumn 12, Issue 14, 2012, Pages 6455-6473

  Sarwar, G ^a   Simon, H ^a   Bhave, P ^a   Yarwood, G ^b  

^a U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

^b ENVIRON INTERNATIONAL CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AIR QUALITY; ATMOSPHERIC CHEMISTRY; ATMOSPHERIC POLLUTION; CHEMICAL COMPOUND; EMISSION INVENTORY; HYDROLYSIS; NITRIC ACID; NITROGEN OXIDES; REACTION KINETICS;

UNITED STATES;

EID: 84864243923     PISSN: 16807316     EISSN: 16807324     Source Type: Journal    
DOI: 10.5194/acp-12-6455-2012     Document Type: Article

References (44)

1. Anttila, T., Kiendler-Scharr, A., Tillman, R., and Mentel, T. F.: On the reactive uptake of gaseous compounds by organic-coated aqueous aerosols: theoretical analysis and application to the heterogeneous hydrolysis of N2O5, J. Phys. Chem. A, 110, 10435-10443, 2006.
2. Appel, K. W., Gilliland, A. B., Sarwar, G., and Gilliam, R. C.: Evaluation of the Community Multiscale Air Quality (CMAQ) model version 4.5: Sensitivities impacting model performance, Part I-Ozone, Atmos. Environ., 41, 9603-9615, 2007.
3. Atkinson, R., Baulch, D. L., Cox, R. A., Crowley, J. N., Hamp-son, R. F., Hynes, R. G., Jenkin, M. E., Kerr, J. A., Rossi, M. J., and Troe, J.: Summary of evaluated kinetic and photochemical data for atmospheric chemistry-IUPAC subcommittee on gas kinetic data evaluation for atmospheric chemistry, available at: http://www.iupac-kinetic.ch.cam.ac.uk/index.html, 2005.
4. Bertram, T. H. and Thornton, J. A.: Toward a general parameterization of N2O5 reactivity on aqueous particles: the competing effects of particle liquid water, nitrate and chloride, Atmos. Chem. Phys., 9, 8351-8363, doi:10.5194/acp-9-8351-2009, 2009.
5. Bey, I., Jacob, D. J., Yantosca, R. M., Logan, J. A., Field, B. D., Fiore, A. M., Li, Q., Liu, H. Y., Mickley, L. J., and Schultz, M. G.: Global modeling of tropospheric chemistry with assimilated meteorology: Model description and evaluation, J. Geo-phys. Res., 106, 23073-23096, 2001.
6. Bhave, P. V. and Appel, K. W.: Evaluation of the CMAQ Model for Size-Resolved PM Composition, 8th Annual CMAS Models-3 Users' Conference, 19-21 October, available at: http://www. cmascenter.org/conference/2009/agenda.cfm, UNC-Chapel Hill, NC, 2009.
7. Binkowski, F. S. and Roselle, S. J.: Community Multiscale Air Quality (CMAQ) model aerosol component, I: Model description, J. Geophys. Res., 108, 4183, doi:10.1029/2001JD001409, 2003.
8. Brown, S. S., Ryerson, T. B., Wollny, A. G., Brock, C. A., Peltier, R., Sullivan, A. P., Weber, R. J., Dube, W. P., Trainer, M., Meagher, J. F., Fehsenfeld, F. C., and Ravishankara, A. R.: Variability in nocturnal nitrogen oxide processing and its role in regional air quality, Science, 311, 67-70, 2006.
9. Bryukov, M. G., Dellinger, B., and Knyazev, V. D.: Kinetics of the gas-phase reaction of OH and HCL, J. Phys. Chem. A, 110, 936-943, 2006.
10. Byun, D. and 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. Mech. Rev., 59, 51-77, 2006.
11. Chang, S. and Allen, D. T.: Atmospheric chlorine chemistry in Southeast Texas: Impacts on ozone formation and control, Environ. Sci. Technol., 40, 251-262, 2006.
12. Chang, S., McDonald-Buller, E. C., Kimura, Y., Yarwood, G., Neece, J., Russel, M., Tanaka, P.,and Allen, D.: Sensitivity of urban ozone formation to chlorine emission estimates, Atmos. Environ., 36, 4991-5003, 2002.
13. Chang, W. L., Bhave, P. V., Brown, S. T., Reimer, N., Stutz, J., and Dabdub, D.: Heterogeneous atmospheric chemistry, ambient measurements, and model calculations of N2O5: a review, Aerosol Sci. Technol., 45, 665-695, 2011.
14. Davis, J. M., Bhave, P. V., and Foley, K. M.: Parameterization of N2O5 reaction probabilities on the surface of particles containing ammonium, sulfate, and nitrate, Atmos. Chem. Phys., 8, 5295-5311, doi:10.5194/acp-8-5295-2008, 2008.
15. Eder, B. and Yu, S.: A performance evaluation of the 2004 release of Models-3 CMAQ, Atmos. Environ., 40, 4811-4824, 2006.
16. Fan, J. and Zhang, R.: Atmospheric Oxidation mechanism of iso-prene, Environ. Chem., 1, 140-149, 2004.
17. Finlayson-Pitts, B. J. and Pitts Jr., J. N.: Chemistry of the Upper Lower Atmosphere, Theory, Experiments and Applications, Academic Press, San Diego, 2000.
18. Finlayson-Pitts, B. J., Ezell, J. J., and Pitts Jr., J. N.: Formation of chemically active chlorine compounds by reactions of atmospheric NaCl particles with gaseous N2O5 and ClONO2, Nature, 337, 241-244, 1989.
19. Foley, K. M., Roselle, S. J., Appel, K. W., Bhave, P. V., Pleim, J. E., Otte, T. L., Mathur, R., Sarwar, G., Young, J. O., Gilliam, R. C., Nolte, C. G., Kelly, J. T., Gilliland, A. B., and Bash, J. O.: Incremental testing of the Community Multiscale Air Quality (CMAQ) modeling system version 4.7, Geosci. Model Dev., 3, 205-226, doi:10.5194/gmd-3-205-2010, 2010.
20. Fountoukis, C. and Nenes, A.: ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K+Ca2+Mg2+NHNa+SO2-NO-3-Cl-H2O aerosols, Atmos. Chem. Phys., 7, 4639-4659, doi:10.5194/acp-7-4639-2007, 2007.
21. Gery, M. W., Whitten, G. Z., Killus, J. P., and Dodge, M. C.: A photochemical kinetics mechanism for urban and regional scale computer modeling, J. Geophys. Res., 94, 12925-12956, 1989.
22. Houyoux, M. R., Vukovich, J. M., Coats Jr., C. J., Wheeler, N. M., and Kasibhatla, P. S.: Emission inventory development and processing for the seasonal model for regional air quality (SMRAQ) project, J. Geophys. Res., 105, 9079-9090, 2000.
23. Jacob, D. J.: Heterogeneous chemistry and tropospheric ozone, At-mos. Environ., 34, 2131-2159, 2000.
24. Kelly, J. T., Bhave, P. V., Nolte, C. G., Shankar, U., and Foley, K. M.: Simulating emission and chemical evolution of coarse sea-salt particles in the Community Multiscale Air Quality (CMAQ) model, Geosci. Model Dev., 3, 257-273, doi:10.5194/gmd-3-257-2010, 2010.
25. Knipping, E. M. and Dabdub, D.: Impact of chlorine emissions from sea-salt aerosol on coastal urban ozone, Environ. Sci. Technol., 37, 275-284, 2003.
26. Mielke, L. H., Flynn, J. H., Grossberg, N., Lefer, B. L., Veres, P. R., Roberts, J. M., Froyd, K. D., Cochran, A. K., and Osthoff, H. D.: Quantification and analysis of CalNex-LA 2010, American Geophysical Union, Fall Meeting 2010, San Francisco, California, available at: http://adsabs.harvard.edu/abs/ 2010AGUFM. A21C0118M, 2010.
27. Mielke, L. H., Furgeson, A., and Osthoff, H. D.: Observation of ClNO2 in a mid-continental urban environment, Environ. Sci. Technol., 45, 8889-8896, 2011.
28. Osthoff, H. D., Roberts, J. M., Ravishankara, A. R., Williams, E. J., Lerner, B. M., Sommariva, R., Bates, T. S., Coffman D., Quinn P. K., Dibb, J. E., Stark, H., Burkholder J. B., Talukdar, R. K., Meagher, J. M., Fehsenfeld, F. C., and Brown, S. S.: High levels of nitryl chloride in the polluted subtropical marine boundary layer, Nat. Geosci., 1, 324-328, 2008.
29. Oum, K. W., Lakin, M. J., DeHaan, D. O., Brauers, T., and Finlayson-Pitts, B. J.: Formation of molecular chlorine from the photolysis of ozone and aqueous sea-salt particles, Science, 279, 74-77, 1998.
30. Reff, A., Bhave, P. V., Simon, H., Pace, T. G., Pouliot, G. A., Mob-ley, J. D., and Houyoux, M.: Emissions inventory of PM2.5 trace elements across the United States, Environ. Sci.Technol., 43, 5790-5796, 2009.
31. Roberts, J. M., Osthoff, H. D., Brown, S. S., Ravishankara, A. R., Coffman, D., Quinn, P., and Bates, T.: Laboratory studies of products of N2O5 uptake on Cl-containing substrates, Geophys. Res. Lett., 36, L20808, doi:10.1029/2009GL040448, 2009.
32. Sarwar, G. and Bhave, P.: Modeling the effect of chlorine emissions on atmospheric ozone across the eastern United States, J. Appl. Meteorol. Clim., 46, 1009-1019, 2007.
33. Sarwar, G., Luecken, D., Yarwood, G., Whitten, G., and Carter, B.: Impact of an updated Carbon Bond mechanism on air quality using the Community Multiscale Air Quality modeling system: preliminary assessment, J. Appl. Meteorol. Clim., 47, 3-14, 2008.
34. Sarwar, G., Appel, K. W., Carlton, A. G., Mathur, R., Schere, K., Zhang, R., and Majeed, M. A.: Impact of a new condensed toluene mechanism on air quality model predictions in the US, Geosci. Model Dev., 4, 183-193, doi:10.5194/gmd-4-183-2011, 2011.
35. Schwede, D., Pouliot, G., and Pierce, T.: Changes to the bio-genic emissions inventory system version 3 (BEIS3), 4th Annual CMAS Models-3 Users' Conference, 26-28 September 2005, UNC-Chapel Hill, NC, available at: http://www.cmascenter.org/html/2005conference/abstracts/27.pdf, 2005.
36. Simon, H., Kimura, Y., McGaughey, G., Allen, D. T., Brown, S. S., Osthoff, H. D., Roberts, J. M., Byun, D., and Lee, D.: Modeling the impact of ClNO2 on ozone formation in the Houston area, J. Geophys. Res., 114, D00F03, doi:10.1029/2008JD010732, 2009.
37. Skamarock, W. C., Klemp, J. B., Dudhia, J., Grill, D. O., Barker, D. M., Duda, M. G, Huang, X.-Y., Wang, W., and Powers, J. G.: A description of the advanced research WRF version 3. NCAR Tech Note NCAR/TN 475 STR, 125 pp., available from UCAR Communications, P.O. Box 3000, Boulder, CO 80307, 2008.
38. Smith, J. D., DeSain, J. D., and Taatjes, C. A.: Infrared laser absorption measurements of HCl (v +AD0- 1) production in reactions of Cl atoms with isobutane, methanol, acetaldehyde, and toluene at 295K, Chem. Phys. Lett., 366, 417-425, 2002.
39. Tanaka, P., Allen, D. T., McDonald-Buller, E.C., Chang, S., Kimura, Y., Mullins, C. B., Yarwood,G., and Neece, J. D.: Development of a chlorine mechanism for use in the carbon bond IV chemistry model, J. Geophys. Res., 108, 4145, doi:10.1029/2002JD002432,2003a.
40. Tanaka, P. L., Riemer, D. D., Chang, S. H, Yarwood, G., McDonald-Buller, E. C., Apel, E. C.,Oralando, J. J., Silva, P. F., Jimenez, J. L., Canagaratna, M. R., Neece, J. D., Mullins, C. B., and Allen, D. T.: Direct evidence for chlorine-enhanced urban ozone formation in Houston, Texas, Atmos. Environ., 37, 1393-1400, 2003b.
41. Thornton, J. A., Kercher, J. P., Riedel, T. P., Wagner, N. L., Cozic, J., Holloway, J. S., Dube, W. P, Wolfe, G. M., Quinn, P. K., Middle-brook, A. M., Alexander, B., and Brown, S. S.: A large atomic chlorine source inferred from mid-continental reactive nitrogen chemistry, Nature, 464, 271-274, 2010.
42. Wallington, T. J., Skewes, L. M., and Siegl, W. O.: Kinetics of the gas phase reaction of chlorine atoms with a series of alkenes, alkynes and aromatic species at 295 K, J. Photochem. Photobiol. A, 45, 167-175, 1988.
43. Whitten, G. Z., Heo., G., Kimura, Y., McDonald-Buller, E., Allen, D., Carter, W. P. L., and Yarwood, G.: A new condensed toluene mechanism for Carbon Bond: CB05-TU, Atmos. Environ., 44, 5346-5355, 2010.
44. Yarwood, G., Rao, S., Yocke, M., and Whitten, G.: Updates to the Carbon Bond Chemical Mechanism: CB05, Final Report to the US EPA, RT-0400675, available at: www.camx.com, 2005.