离子液体(ionic liquids,ILs)具有许多独特的理化性质,可作为传统有机溶剂吸收分离气体的优良替代物.预测型分子热力学模型,真实溶剂似导体屏蔽模型(conductor-like screening model for real solvents,COSMO-RS)能够有效模拟"气体+离子液体"体系,预测气体在离子液体中的溶解度及选择性.介绍了COSMO-RS模型中重要的理论参数,阐释了COS-MO-RS模型计算离子液体性质时的类三元体系,总结了COSMO-RS方法模拟离子液体吸收分离CO2、SO2、芳香族VOCs(volatile organic compounds)、脂肪族VOCs、水蒸气等气体的研究进展,讨论了COSMO-RS模型针对离子液体体系的校正和优化,展望了COSMO-RS模型筛选离子液体用于气体捕集和分离的未来研究方向.
Research progress of ionic liquids screening for gases captnre and separation by COSMO-RS method
With many unique physical and chemical properties,ionic liquids are regarded as excellent substitutes of traditional solvents for adsorption and separation of gases.The predictive molecular thermodynamic model COSMO-RS(Conductor-like screening model for real solvents)can be used for modeling of the system(gas+ILs)and prediction of the gas solubility and selectivity in ILs.The review introduces the key parameters of the COSMO-RS model.The pseudo ternary system for the properties calculation of ILs used by COSMO-RS was illustrated.The research progresses for the modeling of adsorption and separation of CO2,SO2,aromatic volatile organic compounds,aliphatic volatile organic compounds,and H2O used by ILs were summarized.The correction and optimization of COSMO-RS model for ILs was discussed.Finally,the research direction of COSMO-RS model of ILs screening used for gases capture and separation is prospected.
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