Mechergui Amal, Akhmetshina Alsu I, Kazarina Olga N, Atlaskina Maria E, Petukhov Anton N, Vorotyntsev Ilya V
Laboratory of Membrane and Catalytic Processes, Nizhny Novgorod State Technical University n.a. R.E. Alekseev, 24 Minina str., Nizhny Novgorod 603950, Russia.
SMART PolyMaT Key Laboratory, D. Mendeleev University of Chemical Technology of Russia, Miusskaya Sq. 9, Moscow 125047, Russia.
Membranes (Basel). 2020 Dec 16;10(12):429. doi: 10.3390/membranes10120429.
To properly design ionic liquids (ILs) adopted for gases separation uses, a knowledge of ILs thermodynamic properties as well their solubilities with the gases is essential. In the present article, solubilities of CO and HS in bis(2-Ethylhexyl)sulfosuccinate based ILs were predicted using the conductor like screening model for real solvents COSMO-RS. According to COSMO-RS calculations, the influence of the cation change was extensively analyzed. The obtained data are used for the prediction of adequate solvent candidates. Moreover, to understand the intrinsic behavior of gases solubility the free volume of the chosen ILs and their molecular interactions with respectively CO and HS were computed. The results suggest that hydrogen bonding interactions in ILs and between ILs and the gases have a pivotal influence on the solubility.
为了合理设计用于气体分离的离子液体（ILs），了解离子液体的热力学性质及其与气体的溶解度至关重要。在本文中，使用真实溶剂的导体类筛选模型COSMO-RS预测了一氧化碳（CO）和硫化氢（HS）在双（2-乙基己基）磺基琥珀酸盐基离子液体中的溶解度。根据COSMO-RS计算，广泛分析了阳离子变化的影响。所得数据用于预测合适的溶剂候选物。此外，为了理解气体溶解度的内在行为，计算了所选离子液体的自由体积及其与CO和HS的分子相互作用。结果表明，离子液体内部以及离子液体与气体之间的氢键相互作用对溶解度有关键影响。
