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Journal Articles Atmospheric Chemistry and Physics Discussions Year : 2005

A computationally efficient inorganic atmospheric aerosol phase equilibrium model (UHAERO)

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Abstract

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 also computes deliquescence and crystallization behavior without any a priori specification of the relative humidities of deliquescence or crystallization. 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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Dates and versions

hal-00327976 , version 1 (28-09-2005)

Identifiers

  • HAL Id : hal-00327976 , version 1

Cite

N. R. Amundson, A. Caboussat, J. W. He, A. V. Martynenko, V. B. Savarin, et al.. A computationally efficient inorganic atmospheric aerosol phase equilibrium model (UHAERO). Atmospheric Chemistry and Physics Discussions, 2005, 5 (5), pp.9291-9324. ⟨hal-00327976⟩

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