离子液体的分子模拟与量化计算

Molecular Simulation and Quantum Chemistry Calculation of Ionic Liquids

分子模拟方法是研究离子液体结构与性质关系非常有效的方法,可以从分子间相互作用出发研究离子液体的微观结构、热力学和动力学性质;量子化学计算则在分子、电子水平上对离子液体的结构、性能及催化机理进行理论研究。本文综述了分子模拟方法应用于离子液体体系的研究进展,重点介绍了利用分子动力学模拟和量子化学计算方法对不同离子液体进行研究,获得离子液体的结构性质、光谱性质(红外光谱、拉曼光谱)及离子液体催化反应机理等,为探讨离子液体结构-性质的关系、离子对的作用方式、催化反应活性中心、反应途径、反应活化能、振动模式和频率以及设计功能性离子液体提供理论导向。

Molecular simulation is an effective method to study microstructure,thermodynamics and dynamic properties of ionic liquids from the molecule interaction.While quantum chemistry calculation can be used to study structure,properties and catalysis mechanism of ionic liquids theoretically at the molecular and electronic level.In this paper,the recent progress of molecular simulation applied in ionic liquids is reviewed;the studies of different ionic liquids using molecular dynamic simulation and quantum chemistry calculation to obtain the structural properties,spectral properties（infrared spectrum,Raman spectrum） and reaction mechanisms of ionic liquids are mainly introduced.It aims to provide some theoretical advises for the research of structure-property relationship,interaction of ion pair,catalytic acivity site,reaction pathway,activation energy,vibrational frequencies and design of ionic liquids.