COSMO-RS模型在离子液体/低共熔溶剂筛选中的应用研究进展

doi:10.11949/0438-1157.20231003

摘要/Abstract

摘要：

离子液体(ILs)和低共熔溶剂(DESs)作为一类新型的绿色溶剂，由于其独特的物理化学性质，在混合物分离方面已经受到了研究者的广泛关注，因此逐渐成为绿色化学领域的研究重点。针对特定的分离过程，选择合适的溶剂是非常重要的，然而，由于ILs和DESs种类较多，结构复杂，通过实验的方法逐一进行筛选费时费力、成本高，且几乎不可能找到最优选择，因此应用理论计算模型对ILs和DESs进行筛选是非常有必要的。真实溶剂类导体屏蔽模型(COSMO-RS模型)是一种由量子化学计算与统计热力学方法相结合的预测模型，它可以在不需要实验数据的情况下预测液体混合物的热力学性质，已经被研究者广泛用作各种分离问题的快速筛选工具。整理了应用COSMO-RS模型筛选ILs/DESs用于各种油中酚类、含氮化合物、含硫化合物、萜类化合物、天然维生素E的萃取分离，以及CO₂捕获和共沸混合物等的分离过程，表明COSMO-RS模型用于特定混合物萃取溶剂的筛选是快速有效的，可为难分离混合物分离过程中ILs/DESs的预筛选提供有价值的参考。

关键词: COSMO-RS模型, 共沸混合物, 离子液体, 低共熔溶剂, 分离

Abstract:

Ionic liquids (ILs) and deep eutectic solvents (DESs), as a new type of green solvent, have received widespread attention from researchers in the separation of mixtures due to their unique physical and chemical properties, and therefore have gradually become a research topic in the field of green chemistry. For a specific separation process, it is very important to select the appropriate solvent. However, because of the variety and complex structure of ILs and DESs, it is time-consuming, laborious, costly, and almost impossible to find the optimal choice through experimental method. Therefore, it is necessary to screen ILs and DESs by applying theoretical calculation models. The conductor-like screening model for real solvents (COSMO-RS model) is a prediction model that combines quantum chemical calculations with statistical thermodynamic method. It can predict the thermodynamic properties of liquid mixtures without requiring experimental data and has been widely used by researchers as a rapid screening tool for various separation problems. In this work, the COSMO-RS model was used to screen ILs/DESs for the extraction and separation of phenols, nitrogen-containing compounds, sulfur-containing compounds, terpenoids, natural vitamin E in various oils, as well as CO₂ capture and azeotropic mixtures. The results showed that the COSMO-RS model was fast and effective for the screening of extraction solvents for specific mixtures. This paper can provide a valuable reference for the pre-screening of ILs/DESs in the separation process of hard-to-separate mixtures.

Key words: COSMO-RS model, azeotrope mixture, ionic liquid, deep eutectic solvent, separation

中图分类号:

TQ 028.4

张旭东, 刘彦花, 申峻, 王玉高, 刘刚, 牛艳霞. COSMO-RS模型在离子液体/低共熔溶剂筛选中的应用研究进展[J]. 化工学报, 2023, 74(11): 4383-4396.

Xudong ZHANG, Yanhua LIU, Jun SHEN, Yugao WANG, Gang LIU, Yanxia NIU. Recent progress on application of COSMO-RS model in screening of ionic liquids/deep eutectic solvents[J]. CIESC Journal, 2023, 74(11): 4383-4396.

图/表 8

图1 常见ILs的阴阳离子结构

Fig.1 The structure of anions and cations of common ionic liquids

图2 常见DESs的HBA和HBD结构

Fig.2 The HBA and HBD structures of common DESs

图3 DESs多尺度筛选方法流程图[34]

Fig.3 Flow chart of multi-scale screening method for DESs[34]

图4 ILs多尺度筛选方法流程图[36]

Fig.4 Flow chart of multi-scale screening method for ILs[36]

图5 系统性筛选ILs用于脱硫过程[50]

Fig. 5 Systematic screening of ILs for desulfurization process[50]

图6 维生素E的两相萃取系统[54]

Fig.6 Two-phase extraction system for vitamin E extraction[54]

图7 DESs系统性筛选方法流程图[55]

Fig.7 Flow chart of systematic screening method for DESs[55]

图8 系统性筛选DESs用于CO2捕获过程[67]

Fig.8 Systematic screening of DESs for CO2 capture process[67]

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