用立方状态方程和关联状态方程建立相平衡模型的比较研究

IF 2 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical & Engineering Data Pub Date : 2024-08-23 DOI:10.1021/acs.jced.4c00204

Kaiqi Li, Zhencheng Ye, Xiaodong Liang

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引用次数: 0

摘要

立方状态方程和关联状态方程是应用最广泛的两种热力学模型。在这项工作中，我们重点比较了三种状态方程（即原始彭-罗宾逊、扰动链 SAFT 和 SAFT-VR Mie）对不同类型体系相平衡建模的预测能力。我们使用最近发布的包含 200 个二元体系的基准数据库对这三种状态方程的汽液平衡预测进行了评估。此外，我们还比较了它们在预测三元混合物的液液平衡和四元混合物的汽液平衡方面的能力。总的结论是，SAFT-VR 米氏状态方程从整体上看性能最好，但彭-罗宾逊和扰动链 SAFT 状态方程在某些特定类型的系统中分别表现出更优越的性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State

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Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State

Cubic and association equations of state are two of the most widely used types of thermodynamics models. In this work, we focused on comparing the predictive capabilities of three equations of state, namely, the original Peng–Robinson, the perturbed-chain SAFT, and SAFT-VR Mie, for modeling phase equilibria of diverse types of systems. Vapor–liquid equilibria predictions from these three equations of state were evaluated using a recently published benchmark database of 200 binary systems. In addition, we compared their capabilities in predicting the liquid–liquid equilibria of ternary mixtures and vapor–liquid equilibria of a quaternary mixture. The general conclusion is that the SAFT-VR Mie equation of state presents the best performance from an overall viewpoint, but the Peng–Robinson and perturbed-chain SAFT equations of state show respectively superior performance for some specific types of systems.

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来源期刊

Journal of Chemical & Engineering Data 工程技术-工程：化工

CiteScore

5.20

自引率

19.20%

发文量

324

审稿时长

2.2 months

期刊介绍： The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.