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A new inorganic atmospheric aerosol phase equilibrium model (UHAERO)

Amundson, N. R. and Caboussat, A. and He, J. W. and Martynenko, A. V. and Savarin, V. B. and Seinfeld, J. H. and Yoo, K. Y. (2006) A new inorganic atmospheric aerosol phase equilibrium model (UHAERO). Atmospheric Chemistry and Physics, 6 (4). pp. 975-992. ISSN 1680-7316.

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A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number of the models rely on a priori specification of the phases present in certain relative humidity regimes. Presented here is a new computational model, named UHAERO, that is both efficient and rigorously computes phase behavior without any a priori specification. The computational implementation is based on minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. The mathematical details of the solution are given elsewhere. The model computes deliquescence behavior without any a priori specification of the relative humidities of deliquescence. Also included in the model is a formulation based on classical theory of nucleation kinetics that predicts crystallization behavior. Detailed phase diagrams of the sulfate/nitrate/ammonium/water system are presented as a function of relative humidity at 298.15 K over the complete space of composition.

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Seinfeld, J. H.0000-0003-1344-4068
Additional Information:© Author(s) 2006. This work is licensed under a Creative Commons License. Received: 17 August 2005 – Published in Atmos. Chem. Phys. Discuss.: 28 September 2005 Revised: 23 December 2005 – Accepted: 7 February 2006 – Published: 28 March 2006 Published by Copernicus GmbH on behalf of the European Geosciences Union. This work was supported by US Environmental Protection Agency grant X-83234201. The authors thank S. L. Clegg for providing the code for the PSC model based activity coefficient calculation. Edited by: F. J. Dentener
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Environmental Protection Agency (EPA)X-83234201
Issue or Number:4
Record Number:CaltechAUTHORS:AMUacp06
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ID Code:2540
Deposited By: Archive Administrator
Deposited On:07 Apr 2006
Last Modified:02 Oct 2019 22:54

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