Molecular Dynamics Simulation for Room Temperature Ionic Liquids

Room temperature ionic liquids (RTILs) are gaining interest as new reaction media. There has been a dramatic growth in RTILs research over the past decade and a large number of novel RTILs with a wide range of application have been discovered. With deepened research on the structure and properties of RTILs, and booming computing methods, the molecular simulation has been a powerful tool to study structural, dynamic and thermodynamic properties of RTILs. In this paper, the principle of molecular dynamics (MD), and the category of molecular force field, and the establishment of AMBER, OPLS and CHARMM force field are introduced. The achievements and new progress in the research of the pure constituents RTILs and mixture constituents RTILs utilized molecular dynamics simulation are summarized. The main existing problems are analyzed. Finally this paper prospects of the research directions and outlook of molecular dynamics simulation for RTILs. In addition, some basic ideas for building the molecular simulation model of RTILs, such as polarization action and electrostatic remote action are also proposed.