季铵盐类离子液体结构及动力学性质的理论模拟分析-theoretical simulation analysis of structure and kinetic properties of quaternary ammonium ionic liquids.docx

AbstractIn recent years, ionic liquids (ILs) have attracted more and more attention in chemical research because of its unique and controllable physical and chemical properties. Generally speaking, it can be divided into the protic ionic liquids and the aprotic ionic liquids. Among them, since the formation of three dimensional hydrogen bonding network structure which is similar to that of water, the protic ionic liquids have a broad application prospect in the field of biology and medicine. Despite the current experimental study for the research and application of the protic ionic liquids has made certain progress, the comparatively unsophisticated research of basis theory seriously hinders the further experimental research. What’s more, it is difficult to establish relationship between the microscopic structure and macroscopic properties of the protic ionic liquids just relying on experimental studies. The computational chemistry has become one of the main methods in current chemical research after years of development, which can effectively make up for the inadequacy of experimental research for micro information and closely connect the microstructure and macro properties from the molecular level.In this article, we selected methyl ammonium nitrate (methyl ammonium nitrate, MAN) and ethyl ammonium nitrate (ethyl ammonium nitrate, EAN) as our research objects. Both of them are typical protic ionic liquids and have the simplest structure in ionic liquids, which is helpful for us to focus on the nature of the ionic liquids. This paper adopted the combination of quantum chemistry and molecular dynamics simulation method and systematically studied: (1) the change rule of MAN ionic liquid cluster microstructure with cluster size; (2) the structure, dynamics and hydrogen bonding properties of the bulk phase of EAN ionic liquid.On the one hand, in the theory study of the MAN clusters, we used the secondarysieving method through molecular mechanics and quantum chemistry t