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

نویسندگان

  • N. R. Amundson
  • A. Caboussat
  • J.-W. He
  • J. H. Seinfeld
  • K.-Y. Yoo
چکیده

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 energy and track 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.

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تاریخ انتشار 2006