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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。
The molecular simulation method is a very effective method to study the relationship between structure and properties of ionic liquids. The molecular structure, thermodynamics and kinetic properties of ionic liquids can be studied from the intermolecular interactions. Quantum chemistry calculations are performed on the ionic liquids at the molecular and electron levels Structure, performance and catalytic mechanism of theoretical research. In this paper, the progress of molecular simulation applied to ionic liquid system is reviewed. The molecular dynamics simulation and quantum chemistry calculation are used to study the ionic liquids. The structural and spectral properties of ionic liquids (IR, Raman Spectroscopy) and the ionic liquid catalytic reaction mechanism, to provide theory for exploring the structure-property relationship of ionic liquids, mode of action of ion pairs, catalytic reaction centers, reaction pathways, reaction activation energies, vibration modes and frequencies, and designing functional ionic liquids guide.