溶液中离子液体有序聚集体微观结构的分子动力学模拟研究进展  

Molecular dynamic simulation for the microstructure of ordered molecular aggregates in ionic liquid solutions

作　　者：赵玉灵[1] 万文亮 仇记宽[1] 李志勇[1] 王慧勇[1] 裴渊超[1] 赵扬[1] 王键吉[1] Yuling Zhao;Wenliang Wan;Jikuan Qiu;Zhiyong Li;Huiyong Wang;Yuanchao Pei;Yang Zhao;Jianji Wang(Henan Key Laboratory of Green Chemistry,Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals,Key Laboratory of Green Chemical Media and Reactions,Ministry of Education,School of Chemistry and Chemical Engineering,Henan Normal University,Xinxiang 453007,China)

机构地区：[1]河南师范大学化学化工学院,河南省绿色化学重点实验室,河南省精细化学品绿色制造河南省协同创新中心,绿色化学介质与反应教育部重点实验室,新乡453007

出　　处：《中国科学：化学》2021年第10期1406-1414,共9页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金(编号:21773058,21733011);河南省高校科技创新人才计划(编号:20HASTIT005)资助项目。

摘　　要：具有两亲结构的离子液体在溶液中可以形成各种不同类型的有序分子聚集体,这些聚集体作为微反应器或模板在化学、化工、材料、资源、环境等领域具有重要的应用前景.因此,深入研究溶液中有序聚集体的微观结构具有重要意义.分子动力学模拟是研究离子液体有序分子聚集体微观结构和相互作用的重要手段.本文综述了近年来分子动力学模拟技术在研究离子液体有序聚集体微观结构方面的研究进展,系统总结了胶束、囊泡、溶致液晶等有序聚集体的微观结构及形成机理,并对其未来发展趋势和需要解决的主要问题进行了分析.Ionic liquids can form various ordered molecular aggregates in solutions because of their amphiphilic structure. These aggregates may be used as microreactors or templates in chemistry, chemical industry, materials,biology, environment and other fields. Thus, it is of great significance to study the microstructure of ordered molecular aggregates of ionic liquids in solutions. Molecular dynamics simulation is an important mean to explore the microstructure and interactions in ionic liquid aggregates. In this review, the recent progress of molecular simulation in studying the microstructure of ordered molecular aggregates of ionic liquids was reviewed. The microstructure of ordered molecular aggregates, such as micelles, vesicles, and lyotropic liquid crystals, is systematically summarized,then the future development trend and main problems to be solved are also discussed.

关 键 词：离子液体 有序聚集体 微观结构 分子动力学模拟 

分 类 号：O643.1[理学—物理化学]