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; K. Y. Yoo

doi:10.1007/s10957-006-9030-y

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, K. Y. Yoo

Dept. of Chemical and Biomolecular Engineering

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

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.

Original language	English
Pages (from-to)	469-498
Number of pages	30
Journal	Journal of Optimization Theory and Applications
Volume	128
Issue number	3
DOIs	https://doi.org/10.1007/s10957-006-9030-y
State	Published - Mar 2006

Keywords

Active sets
Constrained minimization
Inorganic aerosols
Primal-dual methods
Thermodynamic equilibrium

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10.1007/s10957-006-9030-y

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

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 = "Active sets, Constrained minimization, Inorganic aerosols, Primal-dual methods, Thermodynamic equilibrium",

author = "Amundson, \{N. R.\} and A. Caboussat and He, \{J. W.\} and Seinfeld, \{J. H.\} and Yoo, \{K. Y.\}",

year = "2006",

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T1 - Primal-dual active-set algorithm for chemical equilibrium problems related to the modeling of atmospheric inorganic aerosols

AU - Amundson, N. R.

AU - Caboussat, A.

AU - He, J. W.

AU - Seinfeld, J. H.

AU - Yoo, K. Y.

PY - 2006/3

Y1 - 2006/3

N2 - 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.

AB - 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.

KW - Active sets

KW - Constrained minimization

KW - Inorganic aerosols

KW - Primal-dual methods

KW - Thermodynamic equilibrium

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M3 - Article

AN - SCOPUS:33646489099

SN - 0022-3239

VL - 128

SP - 469

EP - 498

JO - Journal of Optimization Theory and Applications

JF - Journal of Optimization Theory and Applications

IS - 3

ER -

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

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Keywords

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