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SIMULATION OF AEROSOL DYNAMICS: A COMPARATIVE REVIEW OF ALGORITHMS USED IN AIR QUALITY MODELS
Citation:
Zhang, Y., C. Seigneur, J. H. Seinfeld, M. Z. Jacobson, AND F S. Binkowski. SIMULATION OF AEROSOL DYNAMICS: A COMPARATIVE REVIEW OF ALGORITHMS USED IN AIR QUALITY MODELS. AEROSOL SCIENCE AND TECHNOLOGY 31(6):487-514, (1999).
Impact/Purpose:
The goal of this research is to develop and test appropriate chemical and physical mechanisms for use in EPA's Models-3 chemical/transport models. These models will be addressing issues of tropospheric photochemistry, fine particles, toxic and semi-volatile substances, and acid deposition. As such, scientifically credible mechanisms for atmospheric gas- and aqueous-phase chemistry as well as heterogeneous chemistry, applicable to the particular pollutant regimes must be included in Models-3.
Description:
A comparative review of algorithms currently used in air quality models to simulate aerosol dynamics is presented. This review addresses coagulation, condensational growth, nucleation, and gas/particle mass transfer. Two major approaches are used in air quality models to represent the particle size distribution: (1) the sectional approach in which the size distribution is discretized into sections and particle properties are assumed to be constant over particle size sections and (2) the model approach in which the size distribution is approximated by several modes and particle properties are assumed to be uniform in each mode. The sectional approach is accurate for coagulation and can reproduce the major characteristics of the evolution of the particle size distribution for condensational growth with the moving-center and hybrid algorithms. For coagulation and condensational growth, the model approach provides more accurate results when the standard deviations of the modes are followed to vary than it does when they are fixed. Predictions of H2SO4 nucleation rates are highly sensitive to environmental variables and simulation of relative rates of condensation on existing particles and nucleation is a preferable approach. Explicit treatment of mass transfer is recommended for cases where volatile species undergo different equilibrium reactions in different particle size ranges (e.g., in the presence of coarse salt particles). The results of this study provide useful information for use in selecting algorithms to simulate aerosol dynamics in air quality models and for improving the accuracy of existing algorithms.