Aspects of the Parameterization of Transformation and Removal Processes in Air Quality Modelling

  • Øystein Hov
Part of the Nato — Challenges of Modern Society book series (NATS, volume 7)


The air quality is linked to the ambient air concentration of species like ozone (O3), nitrogen dioxide (NO2), peroxyacetylnitrate (PAN), aldehydes, carbon monoxide (CO), sulphur dioxide (S02), sulphate (SO4 =), nitric acid/nitrate (HNO3/NO3 -), soot and many other types of particulate material (containing trace metals, hydrocarbons, chlorinated hydrocarbons etc.). Ozone alone, or in combination with SO2or NO2/ is responsible for up to 90% of the crop losses in the U.S. caused by air pollution. An estimate made for the U.S., assuming that all areas just met the current O3 standard of 120 ppb as hourly average, showed a loss of 2 to 4% of the crop production. A test program, utilizing field chambers where the ozone concentration could be controlled, demonstrated yield reductions in all crops at seasonal 7h/day mean O3 concentrations of 60 – 70 ppb when compared with a control value of 25 ppb, thought to represent the natural background (Heck et al., 1982).


Atmospheric Boundary Layer Atmospheric Environment Cloud Droplet Global Sensitivity Analysis Urban Atmosphere 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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  1. Akimoto, H., Hoshino, M., Inoue, G., Okuda, M. and Washida, N. (1977) Photooxidation of the toluene-N02-02-N2 system in a small smog chamber. EPA-600/3-77-001b, pp. 737 – 744.Google Scholar
  2. Atkinson, R., Darnall, K.R., Lloyd, A.C., Winer, A.M. and Pitts, J.N., Jr. (1979) Kinetics and mechanisms of the reaction of the hydroxyl radical with organic compounds in the gas phase. Adv. Photochem. 11, 375 – 488.Google Scholar
  3. Atkinson, R., Carter, W.P.L., Darnall, K.R., Winer, A.M. and Pitts, J.N., Jr. (1980) A smog chamber and modeling study of the gas phase NOx-air photooxidation of toluene and the cresols. Int. J. Chem. Kin. 12, 779 – 836.CrossRefGoogle Scholar
  4. Atkinson, R., Lloyd, A.C. and Winges, L. (1982) An updated chemical mechanism for hydrocarbon/NOx/SO2 photooxidations suitable for inclusion in atmospheric simulation models. Atmospheric Environment 16, 1341 – 1355.CrossRefGoogle Scholar
  5. Baulch, D.L., Cox, R.A., Hampson, R.F., Kerr, J.A., Troe, J. and Watson, R.T. (1980) Evaluated kinetic and photochemical data for atmospheric chemistry. J. Phys. Chem. Ref. Data % 295 – 471.Google Scholar
  6. Carter, W.P.L., Lloyd, A.C., Sprung, J.L. and Pitts, J.N., Jr. (1979) Computer modeling of smog chamber data: Progress in validation of a detailed mechanism for the photooxidation of propene and n-butane in photochemical smog. Int. J. Chem. Kin. 11, 45 – 101.CrossRefGoogle Scholar
  7. Carter, W.P.L., Atkinson, R., Winer, A.M. and Pitts, J.N., Jr. (1981) Evidence for chamber-dependent radical sources: Impact on kinetic computer models for air pollution. Int. J. Chem. Kin. 13, 735 – 740.CrossRefGoogle Scholar
  8. Chameides, W.L. and Davis, D.D. (1982) The free radical chemistry of cloud droplets and its impact upon the composition of rain. J. Geophys. Res. 87, 4863 – 4877.ADSCrossRefGoogle Scholar
  9. Cox, R.A. (1974) The photolysis of nitrous acid in the presence of carbon monoxide and sulphur dioxide. J. Photochem. 3, 291 – 304.CrossRefGoogle Scholar
  10. Cox, R.A. and Penkett, S.A. (1982) Formation of atmospheric acidity. Proc. CEC workshop on “acid deposition”, Berlin 9September 1982. D. Reidel, Dordrecht, pp. 58 – 83.Google Scholar
  11. Demerjian, K.L., Kerr, J.A. and Calvert, J.G. (1974) The mechanism of photochemical smog formation. Adv. Environmental Sci. Techno1. 4, 11 – 262.Google Scholar
  12. Demerjian, K.L. and Schere, K.L. (1979) Applications of a photochemical box model for O3 air quality in Houston, Texas. Proc., Specialty conference on ozone/oxidants: interactions with the total environment. Houston, Texas 14-17/10–1979.Google Scholar
  13. Derwent, R.G. and Hov, O. (1979) Computer modelling studies of photochemical air pollution formation in North West Europe. AERE-R9434, HMSO, London.Google Scholar
  14. Derwent, R.G. and Hov, O. (1980a) Computer modelling studies of the impact of vehicle exhaust emission controls on photochemical air pollution formation in the United Kingdom. Environ. Sci. Technol. 1360 – 1366.Google Scholar
  15. Derwent, R.G. and Hov, O. (1980b) A simplified numerical method for estimating the potential for photochemical air pollution formation in the United Kingdom. AERE R-9682, Her Majesty’s Stationery Office, London.Google Scholar
  16. Derwent, R.G. and Hov, O. (1982) The potential for secondary pollutant formation in the atmospheric boundary layer in a high pressure situation over England. Atmospheric Environment 16, 655 – 665.CrossRefGoogle Scholar
  17. Dimitriades, B. (1981) The role of natural organics in photochemical air pollution. Issues and research needs. JAPCA 31, 229 – 235.Google Scholar
  18. Dodge, M. C. (1977) Combined use of modeling techniques and smog chamber data to derive ozone precursor relationships. EPA-600/3-77-001b, pp. 881 – 889.Google Scholar
  19. Dunker, A. (1980) The response of an atmospheric reaction-transport model to changes in input functions. Atmospheric Environment 14, 671 – 679.CrossRefGoogle Scholar
  20. Dunker, A. (1981) Efficient calculation of sensitivity coefficients for complex atmospheric models. Atmospheric Environment 15, 1155 – 1161.CrossRefGoogle Scholar
  21. Edelson, D. (1981) Computer simulation in chemical kinetics. Science 214, 981 – 986.ADSCrossRefGoogle Scholar
  22. Eliassen, A., Hov, O., Isaksen, I.S.A., Saltbones, J. and Stordal, F. (1982) A lagrangian long-range transport model with atmospheric boundary layer chemistry. J. Appl. Met. 215 1645 – 1661.Google Scholar
  23. Erickson, R.E., Yates, L.M., Clark, R.L. and McEwen, D. (1977) The reaction of sulfur dioxide with ozone in water and its possible atmospheric significance. Atmosperic Environment 11, 813 – 817.CrossRefGoogle Scholar
  24. Falls, A.H. and Seinfeld, J.H. (1978) Continued development of a kinetic mechanism for photochemical smog. Environ. Sci. Technol. L2, 1398 – 1406.CrossRefGoogle Scholar
  25. Garland, J.A. (1978) Dry and removal of sulphur from the atmosphere. Atmospheric Environment 12, 349 – 362.Google Scholar
  26. Garland, J.A. (1979) Dry deposition of gaseous pollutants. Proc* WMO symposium Sofia 1-5 Oct. 1979, WMO No. 538, Geneva, pp. 95 – 103.Google Scholar
  27. Gear, C.W. (1971) The automatic integration of ordinary differential equations. Comm. A.C.M. 14, 176 – 179.MathSciNetMATHGoogle Scholar
  28. Glasson, W.A. and Wendschuh, P.H. (1977) Multiday irradiation of NOx-organic mixtures. EPA-600/3-77-001b, pp. 677 – 685.Google Scholar
  29. Graedel, T.E., Farrow, L.A. and Weber, T.A. (1976) Kinetic studies of the photochemistry of the urban troposhere. Atmospheric Environment 10_, 1095 – 1116.Google Scholar
  30. Graedel, T.E. and Weschler, C.J. (1981) Chemistry within aqueous atmospheric aerosols and raindrops. Rev. Geophys. Space Phys. 19, 505 – 539.ADSCrossRefGoogle Scholar
  31. Grennfelt, P. (1979) Oxidized nitrogen compounds in long-range transported polluted air masses. Proc., WMO-symposium, Sofia 1-5 Oct., 1979, WMO No. 538, Geneva, pp. 199 – 206.Google Scholar
  32. Hales, J.M. (1972) Fundamentals of the theory of gas scavenging by rain. Atmospheric Environment 6, 635 – 659.Google Scholar
  33. Hales, J.M. (1978) Wet removal of sulfur compounds from the atmosphere. Atmospheric Environment 12, 389 – 399.CrossRefGoogle Scholar
  34. Hales, J.M. (1981) Pluvius: a generalized one-dimensional model of reactive pollutant behaviour, including dry deposition, precipitation formation, and wet removal. Battelle Pacific Northwest Laboratory, Richland, Washington 99352.CrossRefGoogle Scholar
  35. Hales, J.M. (1982a) The role of NOx as a precursor of acidic deposition. Air pollution by nitrogen oxides, Eds. T. Schneider and L. Grant, Elsevier Scientific Publishing Co., Amsterdam, pp. 61 – 77.Google Scholar
  36. Hales, J.M. (1982b) Mechanistic analysis of precipitation scavenging using a one-dimensional, time-variant model. Atmospheric Environment 16, 1775 – 1783.CrossRefGoogle Scholar
  37. Hales, J.M. (1982c) Precipitation chemistry, special issue, ed. Hales, J.M. Atmospheric Environment 16, 1603–1794.Google Scholar
  38. Hampson, R.F. and Garvin, D. (1978) Reaction rate and photochemical data for atmospheric chemistry - 1977, National Bureau of Standards Special Publication 513.Google Scholar
  39. Hampton, C.V., Pierson, W.R., Harvey, T.M., Updegrove, W.S. and Marano, S. (1982) Hydrocarbon gases emitted from vehicles on the road. 1. A qualitative gas chromatography/mass spectrometry survey. Environ. Sci. Technol. 16, 287 – 298.CrossRefGoogle Scholar
  40. Hecht, T.A., Seinfeld, J. and Dodge, M.C. (1974) Further development of a generalized kinetic mechanism for photochemical smog. Environ. Sci. Technol. Q_, 327 – 339.Google Scholar
  41. Heck, W.W., Taylor, O.C., Adams, R., Bingham, G., Miller, J., Preston, E. and Weinstein, L. (1982) Assessment of crop loss from ozone. JAPCA 32, 353 – 361.Google Scholar
  42. Hegg, D.A. and Hobbs, P.V. (1978) Oxidation of sulfur dioxide in aqueous systems with particular reference to the atmosphere. Atmospheric Environment 12, 241 – 253.Google Scholar
  43. Hegg, D.A. (1983) The sources of sulfate in precipitation. I. Parameterization scheme and physical sensitivities. J. Geophys. Res.88, 1369 – 1374.ADSGoogle Scholar
  44. Hesstvedt, E., Hov, O. and Isaksen, I.S.A. (1978) Quasi-steady state approximation in air pollution modelling: Comparison of two numerical schemes for oxidant prediction. Int. J. Chem. Kinet. 1£, 971 – 994.Google Scholar
  45. Hileman, B. (1983) Outlook: 1982 Stockholm conference on acidification of the environment. Environ. Sci. Technol. 17, 15A–18A.Google Scholar
  46. Hov, O., Isaksen, I.S.A. and Hesstvedt, E. (1978a) A numerical method to predict secondary air pollutants with an application on oxidant generation in an urban atmosphere„ Proc., WMO-Symposium, Norrkoping, 19-23 June, 1978, WMO No. 510, Geneva, pp. 219 – 226.Google Scholar
  47. Hov, O., Isaksen, I.S.A. and Hesstvedt, E. (1978b) Diurnal variation of ozone and other pollutants in an urban area. Atmospheric Environment 12, 2469 – 2479.CrossRefGoogle Scholar
  48. Hov, O. and Derwent, R.G. (1981) Sensitivity studies of the effects of model formulation on the evaluation of control strategies for photochemical air pollution formation in the United Kingdom. JAPCA 12, 1260 – 1267.Google Scholar
  49. Hov, O. and Isaksen, I.S.A. (1981) Generation of secondary pollutants in a power plant plume: a model study. Atmospheric Environment 15, 2367 – 2376.CrossRefGoogle Scholar
  50. Hov, O. (1983a) Numerical solution of a simplified form of the diffusion equation for chemically reactive atmospheric species. Atmospheric Environment 17, 551 – 562.CrossRefGoogle Scholar
  51. Hov, O. (1983b) One-dimensional vertical model for ozone and other gases in the atmospheric boundary layer. Atmospheric Environment 17, 535 – 549.CrossRefGoogle Scholar
  52. Hov, O. (1983c) Modelling of the long-range transport of peroxy- acetylnitrate to Scandinavia. Submitted for publication.Google Scholar
  53. Isaksen, I.S.A., Midtbo, K.H., Sunde, J. and Crutzen, P.J. (1976) A simplified method to include molecular scattering and reflection in calculation of photon fluxes and photo- dissociation rates. Geophysica Norvegica 311, 11 – 26.Google Scholar
  54. Johnson, W.B. (1983) Interregional exchanges of air pollution: Model types and applications. JAPCA 33./ 563 – 574.Google Scholar
  55. Killus, J.P. and Whitten, G.Z. (1982) A mechanism describing the photochemical oxidation of toluene in smog. Atmospheric Environment 16, 1973 – 1988.CrossRefGoogle Scholar
  56. Killus, J.P., Morris, R.E. and Liu, M.K. (1983) Application of a regional oxidant model to the northeast United States. Paper presented at EPA-OECD international conference on long-range transport models for photochemical oxidants and their precursors, EPA, Research Triangle Park, N.C. 12–14 April, 1983.Google Scholar
  57. Killus, J.P. and Whitten, G.Z. (1983) A new carbon-bond mechanism for air quality simulation modeling. SYSAPP-83/048. Systems Applications, Inc., San Rafael, Calif.Google Scholar
  58. Kramer, M.A., Kee, R.J. and Rabitz, H. (1982a) CHEMSEN: A computer code for sensitivity analysis of elementary chemical reaction models. Princeton University, Dep. of chemistry, Princeton, N.J. 08544.Google Scholar
  59. Kramer, M.A., Calo, J.M., Rabitz, H. and Kee, R.J. (1982b) AIM: The analytically integrated Magnus method for linear and second order sensitivity coefficients. Princeton University, Dep. of chemistry, Princeton, N.J. 08544.Google Scholar
  60. Larson, T.V., Horike, N.R. and Harrison, H. (1978) Oxidation of sulfur dioxide by oxygen and ozone in aqueous solution: A kinetic study with significance to atmospheric rate processes. Atmospheric Environment 12, 1579 – 1612.Google Scholar
  61. Leighton, P.A. (1961) Photochemistry of air pollution. Academic Press, New York.Google Scholar
  62. Liu, M.K. and Reynolds, S.D. (1983) Development of a regional-scale air quality model. Paper presented at EPA-OECD international conference on long-range transport models for photochemical oxidants and their precursors, EPA, Research Triangle Park, N.C. 12–14 April, 1983.Google Scholar
  63. Lloyd, A.C., Lurmann, F.W., Godden, D.A., Hutchins, J.F., Eschenroeder, A.Q. and Nordsieck, R.A. (1979) Development of the ELSTAR photochemical air quality simulation model and its evaluation relative to the LARPP data base. ERT document No. P-5287–500, ERT, Inc., Westlake Village, CA 91361.Google Scholar
  64. Luther, F.M. and Gelinas, R.J. (1976) Effects of molecular multiple scattering and surface albedo on atmospheric photodissociation rates. J. Geophys. Res. 811, 1125 – 1132.ADSCrossRefGoogle Scholar
  65. MacCracken, M.C., Wuebbles, D.J., Walton, J.J., Duewer, W.H. and Grant, K.E. (1978) The Livermore regional air quality model: I. Concept and development. J. Appl. Met. 171, 254 – 272.CrossRefGoogle Scholar
  66. McKay, H.A.C. (1971) The atmospheric oxidation of sulphur dioxide in water droplets in presence of ammonia. Atmospheric Environment 5# 7 – 14.Google Scholar
  67. McRae, G.J., Goodin, W.R. and Seinfeld, J.H. (1982) Development of a second-generation mathematical model for urban air pollution - I. Model formulation. Atmospheric Environment 16, 679 – 696.CrossRefGoogle Scholar
  68. NASA (1979) Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation Number 2, JPL 79/27. Jet Propulsion Lab., Pasadena.Google Scholar
  69. NASA (1982) Chemical konetics and photochemical data for use in stratospheric modeling. Evaluation Number 5, JPL 82/57, Jet Propulsion Lab., Pasadena.Google Scholar
  70. Penkett, S.A. (1972) Oxidation of SO2 and other atmospheric gases by ozone in aqueous solution. Nature 240, 105 – 106.ADSGoogle Scholar
  71. Penkett, S.A. and Garland, J.A. (1974) Oxidation of sulphur dioxide in artificial fogs by ozone. Tellus 26, 284 – 290.Google Scholar
  72. Penkett, S.A., Jones, B.M.R., Brice, K.A. and Eggleton, A.E.J. (1979) The importance of atmospheric ozone and hydrogen peroxide in oxidising sulphur dioxide in cloud and rainwater. Atmospheric Environment 13, 123 – 137.CrossRefGoogle Scholar
  73. Penkett, S.A. (1982) Non-methane organics in the remote troposphere. Atmospheric chemistry, ed. E.D. Goldberg, Dahlem Konferenzen 1982. Springer Verlag, Berlin, pp. 329 – 355.Google Scholar
  74. Peterson, J.T. (1976) Calculated actinic fluxes (290-700 mm) for air pollution photochemistry application. U.S. Environmental Protection Agency Report EPA-600/4–76–025.Google Scholar
  75. Reynolds, S.D., Roth, P.M. and Seinfeld, J.H. (1973) Mathematical modeling of photochemical air pollution - I. Formulation of the model. Atmospheric Environment 7, 1033 – 1061.CrossRefGoogle Scholar
  76. Schere, K.L. and Demerjian, K.L. (1977) Calculation of selected photolytic rate constants over a diurnal range. U.S. Environmental Protection Agency Report EPA-600/4–77–015.Google Scholar
  77. Scherer, B. and Stern, R. (1982) Analysis of a photochemical smog episode and preparation of the meteorological input data for a three dimensional air quality dispersion model. Proc. Second European Symposium on Physico-chemical behaviour of atmospheric pollutants, Varese, Italy 29 Sept. 1Oct. 1981. D. Reidel, Dordrecht, pp. 561 – 571.Google Scholar
  78. Scott, W.D. and Hobbs, P.V. (1967) The formation of sulfate in water droplets. J. Atm. Sci. 24, 54 – 57.ADSCrossRefGoogle Scholar
  79. Sehmel, G.A. (1980) Particle and gas dry deposition: a review. Atmospheric Environment 14, 983 – 1011.CrossRefGoogle Scholar
  80. Seinfeld, J.H. (1975) Air Pollution: Physical and chemical Fundamentals, McGraw-Hill, Inc., New York, 523 pp.Google Scholar
  81. Smith, F.B. and Carson, D.J. (1977) Some thoughts on the specification of the boundary layer relevant to numerical modelling. Boundary Layer Met. 12, 307 – 330.Google Scholar
  82. Tilden, J.W. and Seinfeld, J.H. (1982) Sensitivity analysis of a mathematical model for photochemical air pollution. Atmospheric Environment 16, 1357 – 1364.CrossRefGoogle Scholar
  83. Whitten, G.Z. and Meyer, J.P. (1976) CHEMK: A computer modelling scheme for chemical systems. Systems Applications Inc., San Rafael, California.Google Scholar
  84. Whitten, G.Z. and Hogo, H. (1978) User’s manual for kinetics model and ozone isopleth plotting package. EPA-600/8–78–014a.Google Scholar
  85. Whitten, G.Z., Hogo, H. and Killus, J.P. (1980) The carbon-bond mechanism: a condensed mechanism for photochemical smog. Envir. Sci. Technol. 14, 690 – 700.CrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1985

Authors and Affiliations

  • Øystein Hov
    • 1
  1. 1.Norwegian Institute for Air ResearchLillestrømNorway

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