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A Statistical Associating Fluid Theory Perspective of the Modeling of Compounds Containing Ethylene Oxide Groups
Industrial & Engineering Chemistry Research ( IF 4.2 ) Pub Date : 2019-02-22 , DOI: 10.1021/acs.iecr.9b00273
Emanuel A. Crespo 1 , João A. P. Coutinho 1
Affiliation  

Compounds containing ethylene oxide groups as a repeating unit, such as glycols and their ethers, have several applications across different industrial fields. For efficient simulation, design, and optimization of industrial processes based on these compounds, reliable and robust thermodynamic models able to accurately describe their phase equilibria and thermophysical properties are required. For the choice of thermodynamic models available in the literature, the selection of the most adequate is not always obvious, but results have shown overtime that, for associating or polar fluids, association models derived from the statistical associating fluid theory are more accurate and physically sound than the cubic equations of state widely used by industry. However, the current modeling approaches used within the framework of association models have known limitations that must be understood by those developing and applying these models as they often result in a loss of accuracy and extrapolative or predictive ability. This review provides a literature survey of the different works on the modeling of compounds containing ethylene oxide groups using association models, discussing their capabilities and limitations while giving a perspective for future developments in this field.

中文翻译:

含环氧乙烷基团的化合物模型的统计缔合流体理论视角

包含环氧乙烷基团作为重复单元的化合物,例如乙二醇及其醚,在不同的工业领域中都有多种应用。为了基于这些化合物进行有效的模拟,设计和优化工业过程,需要能够准确描述其相平衡和热物理性质的可靠而强大的热力学模型。对于文献中可用的热力学模型的选择,最合适的选择并不总是很明显,但是结果表明,随着时间的流逝,对于缔合流体或极性流体,从统计缔合流体理论推导的缔合模型更加准确且物理上合理比工业上广泛使用的状态立方方程更重要。然而,当前在关联模型框架内使用的建模方法具有已知的局限性,开发和应用这些模型的人员必须理解这些局限性,因为它们通常会导致准确性和外推或预测能力的损失。这篇综述提供了使用缔合模型对含环氧乙烷基团化合物进行建模的不同著作的文献调查,讨论了它们的功能和局限性,同时为该领域的未来发展提供了前景。
更新日期:2019-02-23
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