Generalization of the Wong-Sandler mixing rule to a generic cubic equation of state: Examples of use for systems of industrial interest (Hydrogen, CCUS, refrigeration)

IF 3.4 3区工程技术 Q2 CHEMISTRY, PHYSICAL Journal of Supercritical Fluids Pub Date : 2024-06-19 DOI:10.1016/j.supflu.2024.106336

Salaheddine Chabab , Christophe Coquelet , Fabien Rivollet

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Abstract

Cubic equations of state (EoS) remain the most widely used models in chemical engineering, and their predictive capabilities are highly dependent on mixing rules (MR). Considered as one of the most accurate, Wong Sandler's (WS) MR, have been generalized in this work, to allow its use with all 2-parameter (PR, SRK, …) and 3-parameter (PT, mPT, NEOS, …) cubic EoSs. The procedure for implementing the generalized WS MR is presented and tested with PR, PT and its variants (mPT and NEOS) on vapor-liquid equilibrium (VLE) and density data on various classes of mixtures for different types of use (hydrogen, CCUS, refrigeration). The results clearly show the benefits of this type of MR, especially around the critical point and for density data without considering volume translation frequently used with PR and SRK EoS.

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将 Wong-Sandler 混合规则推广到通用立方状态方程：工业系统（氢气、CCUS、制冷）应用实例

立方状态方程（EoS）仍然是化学工程中使用最广泛的模型，其预测能力在很大程度上取决于混合规则（MR）。Wong Sandler（WS）混合规则被认为是最精确的混合规则之一，本研究对其进行了广义化，使其可用于所有 2 参数（PR、SRK......）和 3 参数（PT、mPT、NEOS......）立方状态方程。本文介绍了实施广义 WS MR 的程序，并使用 PR、PT 及其变体（mPT 和 NEOS）对不同用途（氢气、CCUS、制冷）的各类混合物的汽液平衡（VLE）和密度数据进行了测试。结果清楚地表明了这种 MR 的优势，尤其是在临界点附近和密度数据方面，而无需考虑 PR 和 SRK EoS 经常使用的体积转换。

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来源期刊

Journal of Supercritical Fluids 工程技术-工程：化工

CiteScore

7.60

自引率

10.30%

发文量

236

审稿时长

56 days

期刊介绍： The Journal of Supercritical Fluids is an international journal devoted to the fundamental and applied aspects of supercritical fluids and processes. Its aim is to provide a focused platform for academic and industrial researchers to report their findings and to have ready access to the advances in this rapidly growing field. Its coverage is multidisciplinary and includes both basic and applied topics. Thermodynamics and phase equilibria, reaction kinetics and rate processes, thermal and transport properties, and all topics related to processing such as separations (extraction, fractionation, purification, chromatography) nucleation and impregnation are within the scope. Accounts of specific engineering applications such as those encountered in food, fuel, natural products, minerals, pharmaceuticals and polymer industries are included. Topics related to high pressure equipment design, analytical techniques, sensors, and process control methodologies are also within the scope of the journal.