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Published March 2006 | public
Journal Article

Primal-Dual Active-Set Algorithm for Chemical Equilibrium Problems Related to the Modeling of Atmospheric Inorganic Aerosols

Abstract

A general equilibrium model for multiphase multicomponent inorganic atmospheric aerosols is proposed. The thermodynamic equilibrium is given by the minimum of the Gibbs free energy for a system involving an aqueous phase, a gas phase, and solid salts. A primal-dual algorithm solving the Karush-Kuhn-Tucker conditions is detailed. An active set/Newton method permits to compute the minimum of the energy and tracks the presence or not of solid salts at the equilibrium. Numerical results show the efficiency of our algorithm for the prediction of multiphase multireaction chemical equilibria.

Additional Information

This work has been partially supported by the United States Environmental Protection Agency through Cooperative Agreement X-83234201 to the University of Houston. The second author was supported by the Swiss National Science Foundation, Grant PBEL2-103152.

Additional details

Created:
August 22, 2023
Modified:
October 16, 2023