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Published December 27, 2007 | Published
Journal Article Open

A phase equilibrium model for atmospheric aerosols containing inorganic electrolytes and organic compounds (UHAERO), with application to dicarboxylic acids


Computation of phase and chemical equilibria of water-organic-inorganic mixtures is of significant interest in atmospheric aerosol modeling. A new version of the phase partitioning model, named UHAERO, is presented here, which allows one to compute the phase behavior for atmospheric aerosols containing inorganic electrolytes and organic compounds. The computational implementation of the model is based on standard minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. Water uptake and deliquescence properties of mixtures of aqueous solutions of salts and dicarboxylic acids, including oxalic, malonic, succinic, glutaric, maleic, malic, or methyl succinic acids, are based on a hybrid thermodynamic approach for the modeling of activity coefficients (Clegg and Seinfeld, 2006a, 2006b). UHAERO currently considers ammonium salts and the neutralization of dicarboxylic acids and sulfuric acid. Phase diagrams for sulfate/ammonium/water/dicarboxylic acid systems are presented as a function of relative humidity at 298.15 K over the complete space of compositions.

Additional Information

Copyright 2007 by the American Geophysical Union. Received 15 January 2007; revised 9 May 2007; accepted 30 May 2007; published 2 November 2007. This research has been supported by U.S. Environmental Protection Agency grant X-83234201. The authors thank S. L. Clegg for providing the data for the CSB model based activity coefficient calculation. The second author is partially supported by University of Houston new faculty grant I094138.

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