离子液体水溶液中的纳微结构及调控机理研究

As amphipathy maybe one of the properties for cations in ionic liquids (ILs), the solutions of ILs can't be simply considered as the electrolyte solutions. There are ion cluster, super ion and micelle exist in the solution, and these nano-structures may have important effect on viscosity and electrical conductivity. In this project, dynamic nano-structures of ILs will be studied systematically. Through setting up the force field, performing the molecular dynamics simulations, analysis the radial distribution function, spacial distribution function, structure factor and energy distribution, the changing of nano-structures will be shown at atom/molecule level. A new understanding of self-assembly and changing rule of nano-structures will be obtained. The relationship between nano-structures and energies will be set up. The action mechanism of nano-structureswill be explained. All the above researches will provide the scientific basis for the application of ILs in absorption, separation and catalytic reaction.

离子液体的阳离子可能存在两亲性，因此，离子液体溶液不同于普通的电解质溶液，存在着除离子之外的离子簇、超离子及胶束等特殊的纳微结构，对离子液体的粘度、导电性等具有重要的影响。本项目拟针对离子液体溶液中动态的纳微结构进行系统的研究，通过建立离子液体的力场并进行分子动力学模拟，分析体系的径向分布函数、空间分布函数、结构因子以及能量分布等，从原子/分子水平上揭示纳微结构及变化的微观机理，获得纳微结构自组装行为特征及变化规律的新认识；建立离子液体溶液中纳微结构与体系能量之间的构效关系；阐明离子液体溶液中离子液体与水分子的作用机制，为离子液体溶液在吸收分离及催化反应等方面的应用提供科学基础。

离子液体溶液不同于普通的电解质溶液，存在着除离子之外的离子簇、超离子及胶束等特殊的纳微结构，对离子液体的粘度、导电性等具有重要的影响。本项目针对典型离子液体溶液中的团簇纳微结构进行了系统的研究。在离子液体全原子力场的基础上建立了联合原子力场；通过动力学模拟，发现在一定浓度下[C12mim]Br存在棒状团簇，[C10mim]Br存在带状囊泡，[C14mim]Br存在双层球形团簇；通过研究径向分布函数及能量分布，发现了团簇内部结构特征及作用规律。本项目的开展，从原子/分子水平上揭示了纳微结构及变化的微观机理，获得了对离子液体纳微结构自组装行为及变化规律的新认识。