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- Title
Primal-Dual Active-Set Algorithm for Chemical Equilibrium Problems Related to the Modeling of Atmospheric Inorganic Aerosols.
- Authors
Amundson, N. R.; Caboussat, A.; He, J. W.; Seinfeld, J. H.; Yoo, K. Y.
- 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.
- Subjects
CHEMICAL equilibrium; PHASE equilibrium; AEROSOLS &; the environment; INORGANIC compounds; GIBBS' free energy; LINEAR free energy relationship; SURFACE energy; NEWTON-Raphson method; ALGORITHMS
- Publication
Journal of Optimization Theory & Applications, 2006, Vol 128, Issue 3, p469
- ISSN
0022-3239
- Publication type
Article
- DOI
10.1007/s10957-006-9030-y