文献类型：期刊文献

英文题名：Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO2 Capture Cases

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

机构：[1]East China Univ Sci & Technol, 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]Norwegian Univ Sci & Technol, Dept Chem Engn, Sem Saelandsvei 4, N-7491 Trondheim, Norway

年份：2018

卷号：6

期号：9

起止页码：12025

外文期刊名：ACS SUSTAINABLE CHEMISTRY & ENGINEERING

收录：;EI(收录号：20183005603013);WOS:【SCI-EXPANDED(收录号:WOS:000443924100101)】；

基金：This research is supported by the National Natural Science Foundation of China (21576081, 21776074), Shanghai Committee of Science and Technology (16dz1206203), PetroChina Innovation Foundation, and 111 Project (B08021).

语种：英文

外文关键词：Computer-aided ionic liquid design; Gas absorbent; MINLP; Absorption-Selectivity-Desorption index; CO2 capture

摘要：In order to design ionic liquids as absorbents for gas separation, a systematic computer-aided ionic liquid design (CAILD) methodology is applied and demonstrated by three cases of CO2 capture. Mixed-integer nonlinear programming problems are formulated, where a mass-based Absorption-Selectivity-Desorption index (ASDI) integrating the most important thermodynamic properties of ILs (i.e., gas solubility, selectivity, and desorption capacity) is proposed as the objective function and calculated by the COSMO-GC-IL inputted COSMO-SAC model. The physical properties of ionic liquids are implemented as optimization constraints, which are estimated by semiempirical models. The reliability of the thermodynamic method for IL-gas systems is validated first by comparing a large number of experimental and calculated data of Henry's law constant of different gases in ILs. Then, comparative CAILD studies are performed for CO2 separation from flue gas (CO2/N-2) to demonstrate the importance of ASDI for identifying practically attractive ILs. Afterward, the developed method is applied to design IL solvents for the separation of CO2 from syngas (CO2/H-2) and sour gas (CO2/H2S). The correspondingly designed ILs for each case ([OAc](-) and COOH-functionalized pyridinium for CO2/H-2 and CO2/N-2 ; [AlCl4](-) and long branched alkyl substituted pyridinium for CO2/H2S) are analyzed from the sigma-profile point of view.