Primal-dual active-set algorithm for chemical equilibrium problems related to the modeling of atmospheric inorganic aerosols

被引：7

作者：

Amundson, N. R. ^{[1
]}

Caboussat, A.

He, J. W.

Seinfeld, J. H.

Yoo, K. Y.

机构：

[1] Univ Houston, Dept Math, Houston, TX 77204 USA

[2] CALTECH, Dept Chem Engn, Pasadena, CA 91125 USA

[3] Seoul Natl Univ Technol, Dept Chem Engn, Seoul, South Korea

来源：

JOURNAL OF OPTIMIZATION THEORY AND APPLICATIONS | 2006年 / 128卷 / 03期

关键词：

inorganic aerosols; thermodynamic equilibrium; constrained minimization; primal-dual methods; active sets;

D O I：

10.1007/s10957-006-9030-y

中图分类号：

C93 [管理学]; O22 [运筹学];

学科分类号：

070105 ; 12 ; 1201 ; 1202 ; 120202 ;

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.

引用

页码：469 / 498

页数：30

共 31 条

[1]

AMUNDSON NR, 2005, ATMOSPHERIC CHEM PHY, V5, P9291

[2] Prediction of multicomponent inorganic atmospheric aerosol behavior [J].