CICECO - Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal.
Phys Chem Chem Phys. 2018 May 23;20(20):14234-14241. doi: 10.1039/c8cp01401a.
Aqueous biphasic systems (ABS) composed of ionic liquids (ILs) and conventional salts have been largely investigated and successfully used in separation processes, for which the determination of the corresponding ternary phase diagrams is a prerequisite. However, due the large number of ILs that can be prepared and their high structural versatility, it is impossible to experimentally cover and characterize all possible combinations of ILs and salts that may form ABS. The development of tools for the prediction and design of IL-based ABS is thus a crucial requirement. Based on a large compilation of experimental data, a correlation describing the formation of IL-based ABS is shown here, based on the hydrogen-bonding interaction energies of ILs (EHB) obtained by the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) and the molar entropy of hydration of the salt ions. The ability of the proposed model to predict the formation of novel IL-based ABS is further ascertained.
双水相体系（ABS）由离子液体（ILs）和常规盐组成，已得到广泛研究并成功应用于分离过程，而确定相应的三元相图是前提条件。然而，由于可以制备的 ILs 数量众多，且其结构具有高度的可变性，因此无法通过实验涵盖和表征可能形成 ABS 的所有 ILs 和盐的可能组合。因此，开发用于预测和设计基于 IL 的 ABS 的工具是一个关键需求。基于大量实验数据，本文展示了一种基于 IL 的 ABS 形成的关联，该关联基于通过用于真实溶剂的导体相似筛选模型（COSMO-RS）获得的 IL 的氢键相互作用能（EHB）和盐离子的水合摩尔熵。进一步确定了所提出模型预测新型基于 IL 的 ABS 形成的能力。
