Journal article

A new inorganic atmospheric aerosol phase equilibrium model (UHAERO)

Amundson N, Caboussat A, He J, Martynenko A, Savarin V, Seinfeld J, Yoo K ...see all

Atmos. Chem. Phys., vol. 6 (2006) pp. 975-992 Published by European Geosciences Union

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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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  • N R Amundson

  • A Caboussat

  • J W He

  • A V Martynenko

  • V B Savarin

  • J H Seinfeld

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