相平衡建模与计算的全局优化方法综述

Haibo Zhang, A. Bonilla-Petriciolet, G. P. Rangaiah
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引用次数: 64

摘要

多组分系统的相平衡建模在过程系统工程中是必不可少的。特别是相稳定性分析、吉布斯自由能最小化和热力学模型参数估计,对反应性和非反应性系统相平衡计算和建模的全局优化问题具有挑战性。迄今为止,在全局优化领域已经进行了许多重要的工作,并使用了一些算法和全局优化的计算贡献来解决这些问题;所使用的全局优化方法包括确定性和随机算法。据我们所知,在文献中没有综述关注全局优化方法及其在相平衡建模和计算中的应用。在本文中,我们简要描述了选择的确定性和随机优化算法,然后回顾了它们在相稳定性分析,吉布斯自由能最小化和相平衡模型参数估计中的应用。简而言之,我们提供了总体优化建模和计算系统的相行为有和没有化学反应的总体概述,包括共沸物和临界点的预测。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A review on global optimization methods for phase equilibrium modeling and calculations
The phase equilibrium modeling for multi-component systems is essential in process systems engineering. In particular, phase stability analysis, Gibbs free energy minimization and estimation of parameters in thermodynamic models are challenging global optimization problems involved in phase equilibrium calculations and modeling for both reactive and non-reactive systems. To date, many significant works have been performed in the area of global optimization, and several algorithms and computational contributions of global optimization have been used for solving these problems; global optimization methods used include both deterministic and stochastic algorithms. To the best of our knowledge, there is no review in the literature that focuses on the global optimization methods and their applications to phase equilibrium modeling and calculations. In this paper, we briefly describe selected deterministic and stochastic optimization algorithms, and then review their use for phase stability analysis, Gibbs free energy minimization and parameter estimation in phase equilibrium models. In short, we provide a general overview of global optimization for modeling and calculating the phase behavior of systems with and without chemical reactions including the prediction of azeotropes and critical points.
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