计算机模拟纳米碳材料-离子液体复合体系中的溶剂化效应和界面性质

项目名称： 计算机模拟纳米碳材料-离子液体复合体系中的溶剂化效应和界面性质

项目编号： No.21203100

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 李姝

作者单位： 南开大学

项目金额： 22万元

中文摘要： 近年来，碳纳米管和石墨烯在新型绿色溶剂离子液体中的结构、热力学与动力学性质受到了广泛的关注。本申请拟对纳米碳材料－离子液体复合体系中的溶剂化效应和界面性质开展计算机模拟研究。由于离子液体的可设计性，本申请计划选取不同结构的离子液体与纳米碳材料组成复合体系，并使用分子动力学模拟方法对复合体系中的静电、氢键、范德华以及"cation-π"等相互作用进行深入研究。以期探明上述相互作用对复合体系的结构、热力学与动力学性质的影响，并设计对纳米碳材料具有优良分散性能的功能离子液体体系。在此基础上，本申请还计划研究复合体系中纳米碳材料对离子液体本体结构性质的影响，探索影响离子液体网络结构和纳米通道的关键因素。本申请的研究结果可望设计出对纳米碳材料具有良好分散效果的功能离子液体体系，并对纳米碳材料-离子液体复合体系的应用提供有价值的理论依据。

中文关键词： 分子动力学模拟；离子液体；石墨烯；界面结构；微分电容

英文摘要： Recently, much attention have been paid on the structure, thermodynamic, and dynamic properties of carbon nanotube and graphene in ionic liquid as the novel green solvent. In this application, we will perform computer simulations to study the solvation effect and interfacial properties of the nano-carbon material/ionic liquid complex systems. Considering the tailorable structure of the ionic liquids, we will carry out molecular dynamics simulations to illustrate the electrostatic, hydrogen bonding, van der Waals and "cation-π" interactions in the complex systems composed of different ionic liquids and the nano-carbon materials. The main purpose of these studies is to investigate the effects of the above mentioned interactions on the structures, thermodynamic, and dynamic properties of the complex systems, and design the functionalized ionic liquid systems that are capable to disperse nano-carbon materials well. Based on these study, we will also to investigate how the bulk of ionic liquids is influenced by the nano-carbon materials, as well as the key factors on the cross-linking structures and nanopore in the ionic liquids. These studies will provide valuable basis for the design of the functionalized ionic liquids with dispersion ability of nano-carbon materials, as well as the application of the nano-carbon m

英文关键词： Molecular dynamics simulation；Ionic liquids；Graphene；Interfacial structure；Differential capacitance