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A new inorganic atmospheric aerosol phase equilibrium model (UHAERO)

by N. R. Amundson, A. Caboussat, J. W. He, A. V. Martynenko, V. B. Savarin, J. H. Seinfeld, K. Y. Yoo
Atmospheric Chemistry and Physics ()

Abstract

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

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