Abstract
In this paper we discuss computational challenges in air quality modeling (as viewed by the authors). The focus of the paper will be on tihe “current” state-of-affairs. Due to limitation of space the discussion will focus on only a few aspects of air quality modeling: i.e., chemical integration, sensitivity analysis and computational framework; with particular emphasis on aerosol issues.
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References
Amann, H. (1990), Ordinary Differential Equations: An Introduction to Nonlinear Analysis, Walter de Gruyter, Berlin.
Atkinson, R. D., Baulch, D. L., Cox, R. A., Hampson, R. F., Kerr, J. A. and Troe, J. (1989),. Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry, J. of Chemical Kinetics, 21, pp. 115–190.
Binkowski, F. S. and Shankar, U. (1995), The Regional Particle Matter Model 1. Model Description and Preliminary Results, J. Geophys. Res., 100, pp. 26191–26209.
Bischof, C., Carle, A., Corliss, G., Griewank, A. and Hovland, P. (1992), ADIFOR Generating Derivative Codes from FORTRAN Programs, Technical report, Math. Comp. Sci. Div., Argonne Nat. Lab., Argonne. Illinois.
Bischof, C., Carle, A., Khademi, P. and Mauer, A. (1994), The ADIFOR2.0 System for the Automatic Differentiation of FORTRAN77 Programs, Technical report, Math. Comp. Sci. Div., Argonne Nat. Lab., Argonne, Illinois.
Brown, P. N., Byrne, G. D. and Hindmarsh, A. C. (1989), VODE: A Variable Step ODE Solver, SIAM J. Sci. Stat. Comput., 10, pp. 1038–1051.
Carmichael, G. R., Hong, M., Ueda, H., Chen, L. L., Murano K., Park, J., Lee, H., Kang, C. and Shim, S. (1997), Aerosol Composition at Cheju Island, Korea, J. Geophys. Res., 102, pp. 6047–6061.
Carmichael, G. R. and Peters, L. K. (1984), An Eulerian Transport/ Transformation/ Removal Model for SO2 and Sulfate - I. Model Development, Atmos. Environ., 18, pp. 937–951.
Carmichael, G. R., Peters, L. K. and Kitada, T. (1986), A Second Generation Model for Regional-Scale Transport/Chemistry/Deposition, A tmos. Environ., 20, pp. 173–188.
Carmichael, C. R., Peters, L. K. and Saylor, R. D. (1991), The STEM-II Regional Scale Acid Deposition and Photochemical Oxidant Model - I. An Overview of Model Development and Applications, Atmos. Environ., 25, pp. 2077–2090.
Carmichael, G. R., Sandu, A., Potra, F. A., Damian, V. and Damian, M. (1996), The Current State and the Future Directions in Air Quality Modeling, SAMS, 25, pp. 75–105.
Carmichael, G. R., Uno, I., Phadnis, M. J., Zhang, Y. and Sunwoo, Y. (1997), Tropospheric Ozone Production and Transport in the Springtime in East Asia, J. Geophys. Res., submitted.
Chang, T. S., Carmichael, G. R., Kurita, H. and Ueda, H. (1989), The Transport and Formation of Photochemical Oxidants in Central Japan, Atmos. Environ., 23, 363–393.
Charlson, R. J., Schwartz, S. E., Hales, J. M., Cess, R. D., Coakley, J. A., Hansen, J. M. and D.J. Hofmann, D. J. (1992), Climate Forcing by Anthropogenic Aerosols, Science, pp.1 423–430.
Cho, Y. S. (1986), Ph.D. Thesis, Univ. Iowa, Iowa City, Iowa.
Covert, D. S. and Heintzenberg, J. (1984) Measurement of the Degree of Internal/External Mixing of Hygroscopic Compounds and Soot in Atmospheric Aerosols, The Science of the Total Environ., 36, pp. 347–352.
Crist, K. (1994) Comprehensive Regional Scale Air Pollution/Radiative Modeling, PhD. Thesis. Dept. of Chemical Engineering, Univ. Iowa, Iowa City, Iowa.
Dabdub, D. and Seinfeld, J. H. (1994) Air Quality Modeling on Massively Parallel Computers, Atmos. Environ., 28, pp. 1679–1689.
Dabdub, D. and Seinfeld, J. H. (1994) Numerical Advective Schemes Used in Air Quality Models - Sequential and Parallel Implementation, Atmos. Environ., 28, pp. 3369–3385.
Dabdub, D. and Seinfeld, J. H. (1995) Extrapolation Techniques Used in the Solution of Stiff ODEs Associated with Chemical Kinetics of Air Quality Models. Atmos. Environ., 29, pp. 403–410.
d’Almeida, A. G., Koepke, P. and Shettle, E. P. (1991), Atmospheric Aerosols Global Climatology and Radiative Characteristics. A. Deepak Publishing, Hampton, Virginia, USA.
Damian, V. (1998), Tools for Air Quality Modeling, PhD. Thesis, Dept. of Comp. Sci., Univ. Iowa, Iowa City.
Demore, W. B., Howard, C. J., Golden, D. M., Kolb, C. E., Hampson, R. F., Kurylo, M. J. and Molina M. J. (1992), Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, JPL Publication 92–20.
Dentener, F. J., Carmichael, G. R., Zhang, Y., Lelieveled, J. and Crutzen, P. J. (1996), Role of Mineral Aerosol as a Reactive Surface in the Global Troposphere, J. Geophys. Res., 101, pp. 22869–228896.
Dentener, R. and Crutzen, P. (1993), Reaction of N2O5 on Tropospheric Aerosols: Impact of the Global Distributions of NO S , 03 and OH, J. Geophys. Res., 98, pp. 7149–7163.
Dickerson, R. R., Kondragunta, S., Stenchikov, G., Civerolo, K. L., Doddridge, B. G. and Holben, B. N. (1997), The Impact of Aerosols on Solar Ultraviolet Radiation and Photochemical Smog, Science, 278, pp. 827–830.
Dockery, D., Pope, A., Xu, X., Spengler, J., Ware, J., Fay, M., Ferris, B. and Speizer, F. (1993), An Association between Air Pollution and Mortality in Six U.S. Cities, The New England J. of Medicine, 329, pp. 1733–1759.
Dunker, A. M. (1984), The Decoupled Direct Method for Calculating Sensitivity Coefficients in Chemical Kinetics, J. Chemical Physics, 81, pp. 2385.
Elliot, S., Turco, R. P. and Jacobson, M. Z. (1993), Tests on Combined Projection/Forward Differencing Integration for Stiff Photochemical Family Systems at Long Time Step, Comp.& Chem., 17, pp. 91–102.
Prather, M. et. al. (1995), Intercornparison of Tropospheric Chemistry/Transport Models, Scientific assesment of ozone depletion, WMO, Jeneva.
Fuchs, N. A. (1964), The Mechanics of Aerosols. Pergamon Press.
Fuchs, N. A. and Sutugin, A. G. (1970), Highly Dispersed Aerosols. Ann Arbor Science, 1970.
Gong, W. and Cho, H. R. (1993), A Numerical Scheme for the Integration of the Gas Phase Chemical Rate Equations in 3D Atmospheric Models, Atmos. Environ., 27A, pp. 2147–2160.
Grosjean, E., Grosjean, D., Frazer, M. and Cass, G. (1996), Air Quality Model Evaluation Data for Organics. 2. Cl - C14 Carbonyls in Los Angeles Air, Environ. Sci. Technol., 30, pp. 2687–2703.
Hanel H. (1976), The Properties of Atmospheric Aerosol Particles as a Function of the Relative Humidity at Thermodynamic Equilibrium with the Surrounding Moist Air, Advance Geophysics, 19, pp. 73–188.
Harrison, R. M. and Pio, C. A. (1983), Size-Differentiated Composition of Inorganic Atmospheric Aerosols of Both Marine and Polluted Continental Origin, Atrnos. Environ., 17, pp. 1733–1738.
Heikes, B. and Thompson, A. M. (1983), Effects of Heterogeneous Processes on NO3, HONO, and HNO3 Chemistry in the Troposphere, J. Geophys. Res., 88, pp. 10883–10895.
Hertel, O., Berkowicz, R., Christensen, J. and Hov, O. (1993), Test of Two Numerical Schemes for Use in Atmospheric Transport-Chemistry Models, Atrnos. Environ., 27A, pp. 2591–2611.
Hesstvedt, E., Hov, O. and Isaacsen, I. (1978), Quasi-Steady-StateApproximation in Air Pollution Modelling: Comparison of Two Numerical Schemes for Oxidant Prediction, Int. J. Chem. Kinet., 10, pp. 971–994.
Hitchcock, D. R., Spiller, L. L. and Wilson W. E. (1980), Sulfuric Acid Aerosols and HCl Release in Coastal Atmosphere: Evidence of Rapid Formation of Sulfuric Acid Particulates. Atrnos. Environ., 14, pp. 165–182.
Jacob, D. J., Logan, J. A., Gardner, G. M., Spivakovsky, C. M., Yevich, R. M., Wofsy, S. C., S. Sillman, and M.J. Prather, M. J. (1993), Factors Regulating Ozone over the United States and its Export to the Global Atmosphere. J. Geophys. Res., 98, pp. 14817–14826.
Jacobson, M. Z. (1997), Development and Application of a New Air Pollution Modeling System - II. Aerosol Module Structure and Design. Atrnos. Environ, 31, pp. 131–144.
Jacobson, M. Z. (1997), Development and Application of a New Air Pollution Modeling System - III. Aerosol-Phase Simulations, Atrnos. Environ, 31, pp. 587–608.
Jacobson, M. Z. and Turco, R. P. (1994), SMVGEAR: A Sparse-Matrix, Vectorized Gear Code for Atmospheric Models, Atrnos. Environ., 17, pp. 273–284.
Jay, L. O., Sandu, A., Potra, F. A. and Carmichael, G. R. (1995), Improved QSSA Methods for Atmospheric Chemistry Integration, Technical report 67, Univ.Iowa, Dept. Math., Iowa City, Iowa.
Verwer J. G. (1994), Explicit Methods fo Stiff ODEs from Atmospheric Chemistry, Preprint NM-R94, EMEP MSC-W Norwegian Meteorological Institute, Oslo, Norway.
Kaneyasu, N., Ohta, S. and Murano, N. (1995), Seasonal Variation in the Chemical Composition of Atmospheric Aerosols and Gaseous Species in Sapporo, Japan, Atrnos. Environ., 13, pp. 1559–1568.
Kiehl, J. and Briegleb, B. (1993), The Relative Roles of Sulfate Aerosols and Green House Gases in Climate Forcing, Science, 260, pp. 311–314.
Kim, Y. P., Seinfeld, J. H. and Saxena P. (1993), Atmospheric Gas-Aerosol Equilibrium I. Thermodynamic Model, Aerosol Sci. Technol., 19, pp. 157–181.
Kotamarthi, V. R. and Carmichael, G. R. (1990), The Long Range Transport of Pollutants in the Pacific Rim Region, Atrnos. Environ., 24, pp. 1521–1534.
Kotamarthi, V. R. and Carmichael, G. R. (1993), A Modeling Study of the Long-Range Transport of Kosa Using Particle Trajectory Methods, Tellus, 45, pp. 426–441.
Luria, M. and Sievering, H. (1991), Heterogeneous and Homogeneous Oxidation of SO2 in the Remote Maritime Atmosphere, Atmos. Environ, 25, pp. 1489–1496.
Lurmann, F. W., Loyd, A. C. and Atkinson, R. (1986), A Chemical Mechanism for Use in Long-Range Transport/Acid Deposition Computer Modeling, J. Geophys. Res., 91, pp. 10905–10936.
Lurmann, F. W., Wexler, A. S., Candis, S. N., Musarra, S., Kumar, N. and Seinfeld, J. H. (1997), Modeling Urban and Regional Aerosols: II. Application to California’s South Coast Air Basin, Atmos. Environ., submitted.
Matsumoto, K., Tanaka, H., Nagao, I. and Ishizaka, Y. (1997), Contribution of Particulate Sulfate and Organic Carbon to Cloud Condensation Nuclei in the Marine Atmosphere, Geophy. Res. Lett., 24, pp. 655–658.
Mazurek, M., Masonjones, M., Masonjones, H., Salmon, L., Cass, G., Hallock, K. and Leach, M. (1997), Visibility-Reducing Organic Aerosols in the Vicinity of Grand Canyon National Park: Properties Observed by High Resolution Gas Chromatography, J. Geophys. Res., 102, pp. 3779–3793.
Novakov, T., Hegg, D. and Hobbs, P. (1997), Airborne Measurements of Carbonaceous Aerosols on the East Coast of the United States, J. Geophys. Res., 102, pp. 30023–30030.
Novakov, T. and Penner, P. (1993), Large Contribution of Organic Aerosols to Cloud-Condensation Nuclei Concentrations, Nature, 365, pp. 823–826.
Odum, J., Jungkamp, T., Griffin, R., Flagan, R. and Seinfeld (1997), The Atmospheric Aerosol Forming Potential of Whole Gasoline Vapor, Science, 276, pp. 96–99.
Pandis, S., Harley, H., Cass, G. and Seinfeld., J. (1992), Secondary Organic Aerosol Formation and Transport, Atmos. Environ., 26, pp. 2269–2282.
Pandis, S. N. and Seinfeld, J. H. (1989), Sensitivity Analysis of a Chemical Mechanism for Aqueous-Phase Atmospheric Chemistry, J. Geophys. Res., 94, pp. 1105–1126, 1989.
Pankow, J. (1994), An Absorption Model of Gas/Particle Partitioning of Organic Compounds in the Atmosphere, Atmos. Environ., 28, pp. 185–188.
Peters, L. K. and Easter, D. (1994), Binary Homogeneous Nucleation as a Mechanism for New Particle Formation in the Atmosphere, Monthly Update, 3, pp. 1–5.
Pilinis, C. and Seinfeld, J. H. (1987), Continuous Development of a General Equilibrium Model for Inorganic Multi-Component Atmospheric Aerosols. Atmos. Environ., 21, pp. 2453–2466.
Pilinis, C. and Seinfeld, J. H. (1988), Development and Evaluation of an Eulerian Photochemical Gas-Aerosol Model, Atmos. Environ., 22, pp. 1985–2001.
Rogge, W. F., Mazurek, M. A., Hildemann, L. M., Cass, G. R. and Simoneit, B. R. T. (1993), Quantification of Urban Organic Aerosols at a Molecular Level: Identification, Abundance and Seasonal Variation, Atmos. Environ, 27, pp. 1309–1330.
Sandu, A., Carmichael, G. R. and Potra, F. A. (1995), Sensitivity Analysis for Atmospheric Chemistry Models via Automatic Differentiation, Technical report 73, Univ.Iowa, Dept. Math., Iowa City, Iowa.
Sandu, A., Potra, F. A., Carmichael, G. R. and Damian, V. (1996), Efficient Implementation of Fully Implicit Methods for Atmospheric Chemical Kinetics, J. Comput. Phys., 129, pp. 101–110.
Sandu, A., Potra, F. A., Damian, V. and Carmichael, G. R. (1995), Efficient Implementation of Fully Implicit Methods for Atmospheric Chemistry, Technical report 79, Univ.Iowa, Dept. Math., Iowa City, Iowa.
Saxena, P., Hildemann, L., McMurry, P. Seinfeld, J. (1995), Organics Alter Hygroscopic Behavior of Atmospheric Particles, J. Geophys. Res., 100, pp. 18755–18770.
Saylor, R. D. (1997), An Estimation of the Potential Significance of Heterogeneous Loss to Aerosols as an Additional Sink for Hydroperoxy Radicals in the Troposphere, Atmos. Environ., 31, pp. 3653–3658.
Seinfeld, J. H. (1986), Atmospheric Chemistry and Physics of Air Pollution, John Wiley and Sons, 1986.
Shyan-Shu Shieh, D, Chang, Y. and Carmichael, G. R. (1988), The Evaluation of Numerical Techniques for Solution of Stiff ODE Arising from Chemical Kinetic Problems, Environ. Software, 3.
Sillman, S. (1991), A Numerical Solution for the Equations of Tropospheric Chemistry Based on an Analysis of Sources and Sinks of Odd Hydrogen, J. Geophys. Res., 96, pp. 20735–20744.
Song, C. H. and Carmichael, G. R. (1998), Gas-to-Particle Conversion and Thermodynamic Distribution of Sulfuric Acid and Volatile Inorganic Species in the Marine Boundary Layer, Atmos. Environ., submitted.
Waggoner, A. P., Weiss, R. E., Ahlquist, N., Voert, P., Will, S. and Charson, R. J. (1981), Atmos. Environ., 15, pp. 1891.
Wexler, A. S., Lurmann F. W. and J.H. Seinfeld, J. H. (1994), Modeling Urban and Regional Aerosols - I. Model Developmens, Atmos. Environ., bf 28, pp. 531–546.
Xiao, H., Carmichael, G. R., Durchenwald, J. N., i Thornton, D. and Brady, A. (1997), Long Range Transport of SO x and Dust in East Asia During the PEM West - B Experiment, J. Geophys. Res., 102, pp. 28589–28612.
Young, T. R. and Boris, J. P. (1997), A Numerical Technique for Solving Stiff ODE Associated with the Chemical Kinetics of Reactive Flow Problems, J. of Physical Chemistry, 81, pp. 2424–2427.
Zhang, Y. (1994), The Chemical Role of Mineral Aerosols in the Troposphere in East Asia, PhD. Thesis, Univ. Iowa, Iowa City, Iowa.
Zhang, Y., Sunwoo, Y., Kothamarthi, V. and Carmichael, G. R. (1994), Photochemical Oxidant Processes in the Presence of Dust: An Evaluation of the Impact of Dust on Particulate Nitrate and Ozone Formation, J. Appl. Meteorol., 33, pp. 813–824.
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Carmichael, G.R. et al. (1999). Computational Challenges of Modeling Interactions Between Aerosol and Gas Phase Processes in Large Scale Air Pollution Models. In: Zlatev, Z., et al. Large Scale Computations in Air Pollution Modelling. NATO Science Series, vol 57. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4570-1_10
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