文献类型：期刊文献

英文题名：Thermodynamic Prediction of SO2 Absorption in Deep Eutectic Solvents Using the UNIFAC Model

作者：Zeng, Qian Wei, Fanjing Qin, Hao

第一作者：曾谦

通信作者：Qin, H[1]

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550025, Peoples R China;[2]North Univ China, Sch Chem & Chem Engn, Shanxi Prov Key Lab Chem Proc Intensificat, Taiyuan 030051, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), North Univ China, Sch Chem & Chem Engn, Shanxi Prov Key Lab Chem Proc Intensificat, Taiyuan 030051, Peoples R China.

年份：2026

卷号：65

期号：7

起止页码：4108-4117

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20260920164532);WOS:【SCI-EXPANDED(收录号:WOS:001690660400001)】；

基金：This work was supported by the National Natural Science Foundation of China (22408354), Fundamental Research Program of Shanxi Province (202403021212039 and 202403021222136), Research Project Supported by the Shanxi Scholarship Council of China (2025-039), and the Young Scientific and Technological Talents Growth Project of Department of Education of Guizhou Province (Qianjiaohe KY [2022] 353), and Guizhou Institute of Technology High-level Talent Scientific Research Fund Launch Project (2023GCC026).

语种：英文

外文关键词：Activity coefficients - Eutectics - Physicochemical properties - Solvents

摘要：Deep eutectic solvents (DESs) have emerged as promising candidates for SO2 capture due to their tunable structures and favorable physicochemical properties. In this study, the UNIFAC model is applied to describe SO2 absorption in DESs through regression of missing group interaction parameters using experimental data and COSMO-RS calculations. A total of 329 experimental solubility data points are collected to compute SO2 activity coefficients and regress UNIFAC parameters. To fill data gaps, COSMO-RS is employed to generate additional SO2 activity coefficient data. Following systematic evaluation, COSMO-RS predictions for 2-aminopyridine- and triethylene glycol-based DESs are calibrated and incorporated into the parameter regression. In total, 88 new group interaction parameters are obtained. The resulting UNIFAC parameter set enables reliable description of SO2 absorption behavior in different DESs, as validated against both experimental and calibrated COSMO-RS data. This work provides a practical thermodynamic framework for modeling SO2 solubility in complex solvent systems.