| 吴丽,李臻,王芳,陈静,夏春谷.离子液体的量化计算及分子动力学模拟研究进展[J].分子催化,2012,(5):456-468 |
| 离子液体的量化计算及分子动力学模拟研究进展 |
| Research Progresses of Quantum Chemistry Calculation and Molecular Dynamics Simulation for Ionic Liquids |
| 投稿时间：2012-05-24 修订日期：2012-10-03 |
| DOI： |
| 中文关键词: 离子液体 量子化学计算 分子动力学模拟 |
| 英文关键词:Ionic liquids Quantum chemistry calculation Molecular dynamics simulation |
| 基金项目:国家自然科学基金项目（面上项目，重点项目，重大项目）;国家重点基础研究发展计划（973计划） |
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| 摘要点击次数: 2009 |
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| 中文摘要: |
| 理论化学计算是从电子、分子水平研究物质微观结构、理化性质及催化机理等的重要方法和手段，其中最常用的方法是量子化学计算和分子动力学模拟。本文重点综述了近年来人们利用这两种方法研究离子液体微观结构（包括几何结构和电子结构）、构效关系、与水、纤维素等物质的相互作用及催化Michael加成反应、Diels-Alder反应等机理方面的研究进展。这些研究加深了人们对离子液体阴阳离子相互作用方式、构效关系及其催化性能的了解，为设计功能化离子液体提供了重要的理论依据. |
| 英文摘要: |
| 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. |
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