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室温离子液体作为一种新型的反应介质正在受到人们的关注,近十年来成为了化学领域的研究热点。随着人们对离子液体结构与性质研究的不断深入和计算方法的快速发展,分子模拟已是研究离子液体的结构和性质的有力工具。本文介绍了分子动力学(molecular dynamics,MD)的基本原理,分子力场的种类,以及离子液体分子动力学模拟一般采用的AMBER、OPLS和CHARMM三种力场的构建形式。综述了近年来纯组分离子液体、混合组分离子液体分子动力学模拟方法研究取得的成果和最新进展,并分析了主要存在的问题。展望了离子液体分子动力学模拟的研究方向和前景,同时还提出了包含极化作用和静电远程作用的离子液体分子动力学模拟研究的基本思路。
As a new type of reaction medium, room temperature ionic liquids are attracting the attention of people and have become the research hotspot in the field of chemistry in recent ten years. With the continuous research on the structure and properties of ionic liquids and the rapid development of computational methods, molecular simulation has become a powerful tool to study the structure and properties of ionic liquids. This paper introduces the basic principles of molecular dynamics (MD), the types of molecular force fields, and the constructions of three force fields, AMBER, OPLS and CHARMM, which are commonly used in ion liquid molecular dynamics simulation. In this paper, the achievements and recent advances in the molecular dynamics simulation of pure component ionic liquids and mixed components in recent years are reviewed. The main problems are also analyzed. The research directions and prospects of Ionic Liquid Molecular Dynamics simulation are also prospected. At the same time, some basic ideas of Ionic Liquid Molecular Dynamics simulation including polarization and electrostatic interaction are proposed.