文献类型：期刊文献

英文题名：COSMO-RS Screening and Molecular Insights of Imidazolium-Based Ionic Liquids for Efficient N2O Absorption

作者：Zeng, Qian Wei, Fanjing Liu, Qian 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;[3]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, 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

外文期刊名：KOREAN JOURNAL OF CHEMICAL ENGINEERING

收录：;EI(收录号：20260620025586);Scopus(收录号：2-s2.0-105029313500);WOS:【SCI-EXPANDED(收录号:WOS:001677204900001)】；

基金：This work was supported by National Natural Science Foundation of China (22408354), Fundamental Research Program of Shanxi Province (202403021212039, 202403021222136), 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：Nitrous oxide; Imidazolium-based ionic liquids; COSMO-RS; Absorbent screening; Absorption mechanism

摘要：Nitrous oxide (N2O) is a potent greenhouse gas, and its efficient capture is crucial for climate mitigation. Imidazolium-based ionic liquids (ILs) offer tunable physicochemical properties, making them promising candidates for N2O absorption. However, systematic screening and molecular-level understanding of IL-N2O interactions remain limited. In this work, experimental N2O solubility in imidazolium-based ILs are collected to evaluate the COSMO-RS predictive performance, which is further improved via linear correction. Using the calibrated model, 760 ILs are virtually screened. The effects of IL structural variations on N2O solubility are investigated and interpreted via sigma-profile analyses. Top three ILs with high N2O solubility and favorable physical properties are identified, demonstrating the potential for rational IL screening. The absorption mechanism of the top-performing ILs is analyzed using COSMO-RS-calculated interaction energies and independent gradient model (IGM) visualizations. The combined computational and mechanistic approach provides a reliable framework for identifying promising ILs for efficient N2O capture.