Computation of complex and constrained equilibria by minimization of the Gibbs free energy

被引：36

作者：

Neron, A. ^{[1
]}

Lantagne, G. ^{[2
]}

Marcos, B. ^{[1
]}

机构：

[1] Univ Sherbrooke, Dept Chem & Biotechnol Engn, Sherbrooke, PQ J1K 2R1, Canada

[2] IREQ Hydroquebecs Res Inst, Varennes, PQ J3X 1S1, Canada

来源：

CHEMICAL ENGINEERING SCIENCE | 2012年 / 82卷

基金：

加拿大自然科学与工程研究理事会;

关键词：

Gibbs energy minimization; Reaction equilibrium; Phase equilibrium; Constrained chemical equilibria; Energy constraints; Kinetic constraints; PHASE-EQUILIBRIUM; DIFFERENTIAL EVOLUTION; GLOBAL OPTIMIZATION; THERMODYNAMIC ANALYSIS; CHEMICAL-EQUILIBRIUM; STABILITY; ALGORITHM; CELL;

D O I：

10.1016/j.ces.2012.07.041

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Calculation of chemical equilibria is a good way to determine the composition of a reacting system. This study presents a method for calculating complex equilibria with multiple reactions and phases and adapts it to externally constrained equilibria by introducing energy and kinetic constraints. The proposed method is based on the minimization of the Gibbs free energy, taking into account mass (mole and atom) and charge balances. Examples using different thermodynamic models are presented as well as problems with energy and kinetic constraints. The results are in good agreement with the literature. The calculation method can be applied to a wide variety of fields. Possible extension of the work to electrochemical systems is also addressed. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：260 / 271

页数：12

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