文献类型：期刊文献

英文题名：Rational design of hydrophobic type Ⅴ deep eutectic solvents as efficient CO2 absorbents

作者：Qin, Hao[1]; Pang, Mintao[1]; Cheng, Jie[2]; Wang, Jingwen[3]; Song, Zhen[2]

机构：[1] Shanxi Province Key Laboratory of Chemical Process Intensification, School of Chemistry and Chemical Engineering, North University of China, Taiyuan, 030051, China; [2] School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China; [3] School of Chemical and Environmental Engineering, Anhui Polytechnic University, Wuhu, 241000, China

年份：2025

卷号：315

外文期刊名：Chemical Engineering Science

收录：EI(收录号：20252118487176)

语种：英文

外文关键词：Chemical potential - Curie temperature - Electron temperature - Molar ratio - Specific heat - Temperature distribution - Thermodynamic stability - Water temperature

摘要：Despite significant research on ionic deep eutectic solvents (DESs) for CO2 capture, the development of hydrophobic Type V DESs, mainly formed from nonionic precursors, remains in its early stage. The vast number of potential hydrogen bond acceptor and donor combinations poses challenges in identifying optimal Type V DES absorbents. To address this, a rational screening method is proposed in this work to design hydrophobic Type V DESs as efficient CO2 absorbents. Initially, 1400 nonionic compounds are categorized based on their hydrogen-bonding capabilities, with those possessing hydrogen-bond forming abilities selected as potential DES components. Important thermodynamic properties, including water solubility, CO2 absorption/desorption capacities, and eutectic behaviors, are then evaluated to facilitate the screening of hydrophobic DESs. From above, the top two DESs, composed of isoquinoline and 1-naphthylamine in molar ratios of 1:2 and 1:1, are identified from a pool of 99,060 DESs candidates. Process simulations are further conducted in Aspen Plus to assess the process performance of the DESs and optimize the process conditions for CO2 absorption. CO2 absorption experiments are performed under varying temperatures and pressures, which confirm the superior absorption performance of the selected hydrophobic DESs. Finally, quantum chemistry calculations are carried out to provide molecular-level insights into the CO2 absorption mechanisms. ? 2025 Elsevier Ltd