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Chemical and Biochemical Engineering Quarterly, Vol. 22 No. 3, 2008.

Original scientific paper

Gibbs Energy Minimization Using Simulated Annealing for Two-phase Equilibrium Calculations in Reactive Systems

A. Bonilla-Petriciolet ; Instituto Tecnológico de Aguascalientes, Departamento de Ingeniería Química Av. López Mateos 1801, CP 20256, Aguascalientes, Ags. México
U. I. Bravo-Sánchez ; Instituto Tecnológico de Aguascalientes, Departamento de Ingeniería Química Av. López Mateos 1801, CP 20256, Aguascalientes, Ags. México
F. Castillo-Borja ; Instituto Tecnológico de Aguascalientes, Departamento de Ingeniería Química Av. López Mateos 1801, CP 20256, Aguascalientes, Ags. México
S. Frausto-Hernández ; Instituto Tecnológico de Aguascalientes, Departamento de Ingeniería Química Av. López Mateos 1801, CP 20256, Aguascalientes, Ags. México
J. G. Segovia-Hernández ; Universidad de Guanajuato, Facultad de Ciencias Químicas, Noria Alta s/n, C.P. 36050, Guanajuato, Gto. México

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Abstract

Phase equilibrium calculations in systems subject to chemical reactions are involved in the design, synthesis and optimization of reactive separation processes. Until now, several methods have been developed to perform simultaneously physical and chemical equilibrium calculations. However, published methods may face numerical difficulties such as variable initialization dependence, divergence and convergence to trivial solutions or unstable equilibrium states. Besides, these methods generally use conventional composition variables and reactions extents as unknowns which directly affect the numerical implementation, reliability and efficiency of solving strategies. The objective of this work is to introduce and test an alternative approach to perform Gibbs energy minimization in phase equilibrium problems for reactive systems. Specifically, we have employed the transformed composition variables of Ung and Doherty and the stochastic optimization method Simulated Annealing for two-phase equilibrium calculations in reacting systems. Performance of this strategy has been tested using several benchmark problems and results show that proposed approach is generally suitable for the global minimization of transformed Gibbs energy in reactive systems with two-phase equilibrium.

Keywords

Global optimization; Gibbs energy minimization; simulated annealing; chemical equilibrium; phase equilibrium

Hrčak ID:

26760

URI

https://hrcak.srce.hr/26760

Publication date:

25.9.2008.

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