文献类型：期刊文献

英文题名：Carbon Dioxide Solubility in Phosphonium-Based Deep Eutectic Solvents: An Experimental and Molecular Dynamics Study

作者：Wang, Jingwen[1];Cheng, Hongye[1];Song, Zhen[2,3];Chen, Lifang[1];Deng, Liyuan[4];Qi, Zhiwen[1]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]Max Planck Inst Dynam Complex Tech Syst, Proc Syst Engn, Sandtorstr 1, D-39106 Magdeburg, Germany;[3]Otto von Guericke Univ, Proc Syst Engn, Unive Pl 2, D-39106 Magdeburg, Germany;[4]Norwegian Univ Sci & Technol, Dept Chem Engn, Sem Saelandsvei 4, N-47491 Trondheim, Norway

年份：2019

卷号：58

期号：37

起止页码：17514

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20193907480442);WOS:【SCI-EXPANDED(收录号:WOS:000487179800038)】；

基金：The financial support from the National Natural Science Foundation of China (21576081, 21776074, and 2181101120) is greatly acknowledged.

语种：英文

外文关键词：Distribution functions - Molecular dynamics - Hydrogen bonds - Glycols - Carbon dioxide - Eutectics - Ionic liquids - Molar ratio

摘要：Considering the great potential of deep eutectic solvents (DESs) for CO2 capture, this work studies the CO2 solubility in DESs by combining experimental measurement and molecular dynamics (MD) simulation. First, four phosphonium-based DESs are prepared in the laboratory, involving two types of hydrogen bond acceptors (HBAs), namely, tetrabutylphosphonium bromide and allyltriphenylphosphonium bromide, and two types of hydrogen bond donors (HBDs), namely, phenol and diethylene glycol. The CO2 solubility in the obtained DESs is measured under 313.15-333.15 K and pressure below 2000 kPa and compared with those of previously reported DESs and ionic liquids. Second, MD simulations are performed to study the microscopic behaviors of the involved DESs and mixtures. Through the analyses of radial distribution functions, spatial distribution functions, and intermolecular interaction energy, the eutectic formation and CO2 absorption mechanisms as well as the effect of HBA/HBD type and molar ratio are interpreted.