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

被引：0
|
作者：
N. R. Amundson
A. Caboussat
J. W. He
J. H. Seinfeld
K. Y. Yoo
机构：
[1] University of Houston,Cullen Professor of Chemical Engineering and Professor of Mathematics, Department of Mathematics
[2] University of Houston,Department of Mathematics
[3] California Institute of Technology,Louis E. Nohl Professor and Professor of Chemical Engineering, Department of Chemical Engineering
[4] Seoul National University of Technology,Department of Chemical Engineering
来源：
Journal of Optimization Theory and Applications | 2006年 / 128卷
关键词：
Inorganic aerosols; thermodynamic equilibrium; constrained minimization; primal-dual methods; active sets;
D O I：
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中图分类号：
学科分类号：
摘要：
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.
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页码：469 / 498
页数：29
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