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

Amundson, N. R. and Caboussat, A. and He, J. W. and Martynenko, A. V. and Seinfeld, J. H. (2007) A phase equilibrium model for atmospheric aerosols containing inorganic electrolytes and organic compounds (UHAERO), with application to dicarboxylic acids. Journal of Geophysical Research. Atmospheres, 112 (D24). Art. No. D24S13. ISSN 2169-897X. https://resolver.caltech.edu/CaltechAUTHORS:20141028-153036030

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Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1029/2007JD008424DOIArticle
http://onlinelibrary.wiley.com/doi/10.1029/2007JD008424/abstractPublisherArticle
ORCID:
AuthorORCID
Seinfeld, J. H.0000-0003-1344-4068
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.
Funders:
Funding AgencyGrant Number
Environmental Protection Agency (EPA)X-83234201
University of HoustonI094138
Subject Keywords:thermodynamics; mixtures of inorganic electrolytes and dicarboxylic acids; minimization of Gibbs free energy
Issue or Number:D24
Record Number:CaltechAUTHORS:20141028-153036030
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20141028-153036030
Official Citation:Amundson, N. R., A. Caboussat, J. W. He, A. V. Martynenko, and J. H. Seinfeld (2007), A phase equilibrium model for atmospheric aerosols containing inorganic electrolytes and organic compounds (UHAERO), with application to dicarboxylic acids, J. Geophys. Res., 112, D24S13, doi:10.1029/2007JD008424
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:50960
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:28 Oct 2014 23:36
Last Modified:03 Oct 2019 07:28

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