Journal
AICHE JOURNAL
Volume 68, Issue 4, Pages -Publisher
WILEY
DOI: 10.1002/aic.17575
Keywords
COSMO-RS model; COSMO-SAC model; ionic liquids; phase equilibrium; predictive molecular thermodynamic models; separation processes; UNIFAC model
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Funding
- National Natural Science Foundation of China [22008003, U1862103]
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This review introduces predictive thermodynamic models for ILs, focusing on UNIFAC- and COSMO-based models and various applications. The review provides a theoretical perspective on the structure-property relationships from a multi-scale viewpoint.
Predictive molecular thermodynamic models can bridge the gap between the microscopic molecular level and macroscopic system scale. Over the past few decades, ionic liquids (ILs), as a class of green solvents and functional materials, have received widespread research interest in the field of chemical processing owing to their unique physicochemical merits. This review aims to provide an easy-to-read and exhaustive reference regarding state-of-the-art predictive thermodynamic models for ILs, with more focuses on UNIFAC- and COSMO-based models and various applications involving phase equilibrium prediction, guidance for IL screening and design, and building equilibrium stage models for separation processes. This review provides a theoretical perspective on the structure-property relationships between molecular structures and phase behaviors for the systems and the constituted components covering a multi-scale viewpoint from molecular level to industrial scale. Moreover, the predictive capacities of different thermodynamic models are comprehensively compared.
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