文献类型：期刊文献

英文题名：Systematic Screening of Deep Eutectic Solvents as Sustainable Separation Media Exemplified by the CO2 Capture Process

作者：Song, Zhen[1,2];Hu, Xutao[3];Wu, Hongyi[1];Mei, Mingcan[3];Linke, Steffen[1];Zhou, Teng[1,2];Qi, Zhiwen[3];Sundmacher, Kai[1,2]

机构：[1]Otto von Guericke Univ, Proc Syst Engn, D-39106 Magdeburg, Germany;[2]Max Planck Inst Dynam Complex Tech Syst, Proc Syst Engn, D-39106 Magdeburg, Germany;[3]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China

年份：2020

卷号：8

期号：23

起止页码：8741

外文期刊名：ACS SUSTAINABLE CHEMISTRY & ENGINEERING

收录：;EI(收录号：20202708890589);WOS:【SCI-EXPANDED(收录号:WOS:000541876900028)】；

基金：The authors gratefully acknowledge the support of the Sino-German joint research project led by Deutsche Forschungsgemeinshaft (DFG) and National Natural Science Foundation of China (NSFC) under the Grants SU 189/9-1 and 21861132019, respectively.

语种：英文

外文关键词：deep eutectic solvent; freezing point depression correlation; EHS impact estimation; COSMO-RS; CO2 capture

摘要：Although deep eutectic solvents (DESs) have attracted significant interest in various separation processes, rational methods guiding task-specific DES selection are still scarce. In this work, a systematic method for screening DESs as sustainable separation solvents is proposed and exemplified by the CO2 capture application. To achieve a large screening space, experimentally reported DESs are collected exhaustively from the literature; for most of the studied choline chloride (ChCl)-based DESs, a correlation between their freezing point depression and COSMO-RS molecular descriptors of their hydrogen bond donors (HBDs) is established, which is applied to search a huge number of novel combinations of ChCl and HBD candidates for potential DESs. From the extended database combining experimental and potential DESs, promising CO2 absorbents are screened by integrating (a) the freezing point constraint according to the operating requirement; (b) the estimation of environment, health, and safety (EHS) impacts using quantitative structure- activity relationships methods; and (c) the prediction of thermodynamic properties by COSMO-RS. The practical solvent performance of the top DES candidates is finally studied by experiments, identifying ChCl:ethylenecyanohydrin (at mole ratios of 1:2 and 1:3) as very attractive CO2 absorbents.