离子液体的量化计算及分子动力学模拟研究进展

离子液体是由有机阳离子和无机/有机阴离子构成的盐类,一般在室温或接近于室温下呈液态,因此常被称为室温离子液体(RTIL).依据不同的划分标准,离子液体有多种分类方式:根据年代的不同可将离子液体分为第一代、第二代及第三代离子液体,例如:烷基咪唑和烷基吡啶的金属卤化物盐等1];根据阳离子的不同可将离子液体分为季鏻

Research Progresses of Quantum Chemistry Calculation and Molecular Dynamics Simulation for Ionic Liquids

Theoretical chemistry calculation is the important approach to investigate the microstructure, physicochemical properties and catalytic mechanism at the electronic and molecular level, including the most common methods of quantum chemistry calculation (QM) and molecular dynamics simulation (MD). This paper reviews the applications and progress of QM and MD methods on microstructure (including geometric and electronic structure), structure activity relationship, interaction with substances such as water and cellulose, and catalytic mechanism of ionic liquids. These researches added greatly to our understanding of cation-anion interactions, structure activity relationship of ionic liquids and their catalytic performance, and provided important theoretical basis for design of functional ionic liquids in addition.