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.

中文翻译：

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离子液体的预测分子热力学模型

预测分子热力学模型可以弥合微观分子水平和宏观系统规模之间的差距。在过去的几十年里，离子液体（ILs）作为一类绿色溶剂和功能材料，由于其独特的物理化学优点，在化学加工领域受到了广泛的研究兴趣。本综述旨在为 ILs 的最先进的预测热力学模型提供易于阅读和详尽的参考，更侧重于基于 UNIFAC 和 COSMO 的模型以及涉及相平衡预测的各种应用，IL 指南筛选和设计，以及建立分离过程的平衡阶段模型。本综述为系统的分子结构和相行为之间的结构-性能关系提供了理论视角，涵盖了从分子水平到工业规模的多尺度观点。此外，综合比较了不同热力学模型的预测能力。