化工学报2023，Vol.74Issue(11)：4383-4396,14.DOI:10.11949/0438-1157.20231003
COSMO-RS模型在离子液体/低共熔溶剂筛选中的应用研究进展
Recent progress on application of COSMO-RS model in screening of ionic liquids/deep eutectic solvents
摘要
Abstract
Ionic liquids(ILs)and deep eutectic solvents(DESs),as a new type of green solvent,have received widespread attention from researchers in the separation of mixtures due to their unique physical and chemical properties,and therefore have gradually become a research topic in the field of green chemistry.For a specific separation process,it is very important to select the appropriate solvent.However,because of the variety and complex structure of ILs and DESs,it is time-consuming,laborious,costly,and almost impossible to find the optimal choice through experimental method.Therefore,it is necessary to screen ILs and DESs by applying theoretical calculation models.The conductor-like screening model for real solvents(COSMO-RS model)is a prediction model that combines quantum chemical calculations with statistical thermodynamic method.It can predict the thermodynamic properties of liquid mixtures without requiring experimental data and has been widely used by researchers as a rapid screening tool for various separation problems.In this work,the COSMO-RS model was used to screen ILs/DESs for the extraction and separation of phenols,nitrogen-containing compounds,sulfur-containing compounds,terpenoids,natural vitamin E in various oils,as well as CO2 capture and azeotropic mixtures.The results showed that the COSMO-RS model was fast and effective for the screening of extraction solvents for specific mixtures.This paper can provide a valuable reference for the pre-screening of ILs/DESs in the separation process of hard-to-separate mixtures.关键词
COSMO-RS模型/共沸混合物/离子液体/低共熔溶剂/分离Key words
COSMO-RS model/azeotrope mixture/ionic liquid/deep eutectic solvent/separation分类
化学化工引用本文复制引用
张旭东,刘彦花,申峻,王玉高,刘刚,牛艳霞..COSMO-RS模型在离子液体/低共熔溶剂筛选中的应用研究进展[J].化工学报,2023,74(11):4383-4396,14.基金项目
山西省自然科学基金项目(20210302123167) （20210302123167）
国家重点研发计划项目(2022YFC3902505) （2022YFC3902505）
