A new inorganic atmospheric aerosol phase equilibrium model (UHAERO)

Amundson, N. R.; Caboussat, A.; He, J. W.; Martynenko, A. V.; Savarin, V. B.; Seinfeld, J. H.; Yoo, K. Y.

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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Amundson, N. R. / Caboussat, A. / He, J. W. / et al: A new inorganic atmospheric aerosol phase equilibrium model (UHAERO). 2006. Copernicus Publications.

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Rechteinhaber: N. R. Amundson et al.

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