离子液体构效关系及应用

Structure-Property Relationships and Applications of Ionic Liquids

离子液体独特的物理化学性质,使其成为应用前景良好的绿色功能材料和介质,受到广泛关注。本文探讨了离子液体结构-性质关系及现存的问题,对相关实验和理论工作进行了分析;揭示了离子液体的多尺度结构和动态变化规律,构建离子液体微观结构与宏观性质之间的定量关系,为离子液体体系定量设计与调控提供了科学理论和方法;展望了离子液体在化工、能源、环境和材料等领域的应用。

As a novel class of green functional materials and benign solvents with unique properties, ionic liquids （ILs） have been attracted increasing attention. It is indispensable to understand the structure-property relationships of ILs from the viewpoints of muhiscale. To bridge the electronic, atomistic/molecular and mesoscopic scales across several orders-of-magnitude in length and time, the molecular simulation are performed on the way. The muhiscale structures of IL have been studied and analyzed by using the computational chemistry. The approaches of quantum mechanics （QM）, molecular dynamics （MD）, computational fluid dynamics （CFD） and experimental measures have been performed to validate and support the quantitative structure-property relationships of ILs. On the above basis, the more and more applications of ionic liquids in process engineering, energy sources, environments and materials are expected.