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

N. R. Amundson, A. Caboussat, J. W. He, J. H. Seinfeld and K. Y. Yoo
Additional contact information
N. R. Amundson: University of Houston
A. Caboussat: University of Houston
J. W. He: University of Houston
J. H. Seinfeld: California Institute of Technology
K. Y. Yoo: Seoul National University of Technology

Journal of Optimization Theory and Applications, 2006, vol. 128, issue 3, No 1, 469-498

Abstract: 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.

Keywords: Inorganic aerosols; thermodynamic equilibrium; constrained minimization; primal-dual methods; active sets (search for similar items in EconPapers)
Date: 2006
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Citations: View citations in EconPapers (3)

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DOI: 10.1007/s10957-006-9030-y

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