Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index

被引：3

作者：

Liu, Xiaoyang ^{[1
]}

Turner, C. Heath ^{[1
]}

机构：

[1] Univ Alabama, Dept Chem & Biol Engn, Box 870203, Tuscaloosa, AL 35487 USA

来源：

CHEMICAL ENGINEERING SCIENCE | 2022年 / 260卷

关键词：

NONRANDOM LATTICE THEORY; MONTE-CARLO SIMULATIONS; CARBON-DIOXIDE CAPTURE; MOLECULAR SIMULATION; CO2; CAPTURE; TRANSFERABLE POTENTIALS; PHASE-EQUILIBRIA; WAVE-FUNCTION; COSMO-RS; SEPARATION;

D O I：

10.1016/j.ces.2022.117851

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The solubility of gas molecules within ionic liquids (ILs) is strongly dictated by the anion effect and the free volume effect, and of these two influences, the anion effect can be challenging to predict. We eval-uate a wide range of different gas solutes (O-2, NH3, CH4, H2S, SO2, Ar, H-2, N-2, CO2) in different ILs, and we find that the solubility is strongly correlated to one of three different IL properties, which can be directly calculated from the anion electrostatic potential (ESP) surfaces. Thus, the solutes can be grouped into three fundamental types, leading to a general descriptor, the solvation affinity index (SAI), which can identify the affinity between a wide range of gas solutes and IL solvents. The SAI of nine common indus-trial gases with 47 common anions are generated. This can provide a fast approach for pre-screening IL solvents or even for ILs embedded within porous supports. (C) 2022 Elsevier Ltd. All rights reserved.

引用

页数：10

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