Thermodynamic Properties Of Imidazolium Acetate Ionic Liquids:A Theoretical Study

Since 2000, the researchers launched on the research and development work of functional ionic liquids. With the development of new task-specific ILs, basic ionic liquids were born, imidazolium acetates ionic liquids are widely used in electrochemistry, catalysis, biochemistry, extraction and separation, and other fields because of their advantages of easy to synthesis, low vapor pressure, good thermal stability, strong solvency, etc. imidazolium acetates ionic liquids also have many potential applications in other fields, in-depth study on their thermodynamic properties will provide a theoretical basis for their applications.In this paper introduced the two main aspects.(1) We completed the molecular dynamics simulations of series of imidazolium acetates ionic liquids [Cnmim][OAc] (n=1～6). Analyzing the microscopic structures and electrostatic interactions of [Cnmim][OAc] (n-1-6) ionic liquids, calculating their density, enthalpy of vaporization, cohesive energy density, self-diffusion coefficient, solubility parameter, conductivity, etc.(2) Using density functional theory (DFT) method and the Born-Fajans-Haber (BFH) cycle to study the thermodynamic properties of imidazolium acetates [Cnmim][OAc] (n= 1-6). We calculated the phase transition enthalpies of the dissociation, vaporization, lattice, and solvation enthalpies, etc, and compared with the corresponding experimental values. Combined with the BFH cycle been expanded and some chemical reactions with the same chemical bonds, the enthalpy of formation were explored.