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

Author

Listed:
  • 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)

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.

Suggested Citation

  • N. R. Amundson & A. Caboussat & J. W. He & J. H. Seinfeld & K. Y. Yoo, 2006. "Primal-Dual Active-Set Algorithm for Chemical Equilibrium Problems Related to the Modeling of Atmospheric Inorganic Aerosols," Journal of Optimization Theory and Applications, Springer, vol. 128(3), pages 469-498, March.
    • Handle: RePEc:spr:joptap:v:128:y:2006:i:3:d:10.1007_s10957-006-9030-y
    DOI: 10.1007/s10957-006-9030-y
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    Cited by:

    1. N. R. Amundson & A. Caboussat & J. W. He & J. H. Seinfeld, 2006. "Primal-Dual Interior-Point Method for an Optimization Problem Related to the Modeling of Atmospheric Organic Aerosols," Journal of Optimization Theory and Applications, Springer, vol. 130(3), pages 377-409, September.
    2. A. Caboussat & C. Landry & J. Rappaz, 2010. "Optimization Problem Coupled with Differential Equations: A Numerical Algorithm Mixing an Interior-Point Method and Event Detection," Journal of Optimization Theory and Applications, Springer, vol. 147(1), pages 141-156, October.
    3. Alexandre Caboussat, 2011. "Primal-dual interior-point method for thermodynamic gas-particle partitioning," Computational Optimization and Applications, Springer, vol. 48(3), pages 717-745, April.

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