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A COMPARATIVE REVIEW OF INORGANIC AEROSOL THERMODYNAMIC EQUILIBRIUM MODULES: SIMILARITIES, DIFFERENCES, AND THEIR LIKELY CAUSES
Citation:
Zhang, Y., C. Seigneur, J. H. Seinfeld, M. Z. Jacobson, S. L. Clegg, AND F S. Binkowski. A COMPARATIVE REVIEW OF INORGANIC AEROSOL THERMODYNAMIC EQUILIBRIUM MODULES: SIMILARITIES, DIFFERENCES, AND THEIR LIKELY CAUSES. ATMOSPHERIC ENVIRONMENT 34(1):117-137, (2000).
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 comprehensive comparison of five inorganic aerosol thermodynamic equilibrium modules, MARS-A, SEQUILIB, SCAPE2, EQUISOLV II, and AIM2, was conducted for a variety of atmospheric concentrations of particulate matter (PM) constituents, relative humidities (RHs), and temperatures. Our results show that although the PM compositions and concentrations predicted by these modules are generally comparable under most conditions, significant discrepancies exist under some conditions, especially at high nitrate/chloride concentrations and low/medium Rhs. As a consequence, the absolute differences in total PM concentrations predicted by these modules under all simulation conditions are 7.7-12.3% on average and as much as 68% for specific cases. The PM predictions are highly sensitive to changes in the molar ratios of ammonium to sulfate, nitrate to sulfate, and sodium chloride to sulfate, relative humidity, and temperature. The similarities and differences in simulation results predicted by the five modules are analyzed and the likely causes for these differences are discusses in detail. Recommendations are provided regarding the relative advantages of these modules, possible improvements of their performance, and applications in three-dimensional PM modeling studies.