What Far-infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations

摘要

Ionic liquids (ILs) are organic salts with melting points below 100 8C. They represent a new class of non-molecular liquid materials with unique properties.[1–3] The field of ionic liquids offers phenomenal opportunities for new advances in science and technology. The increased interest in these new materials can be attributed to the diversity of possible applications, either as solvents for reactions and material processing or as extraction media and working fluids in mechanical applications. Any use of an ionic liquid entails knowledge of its physical properties and solvent behavior. Some of their unique properties include their extremely low volatility, low melting point, high ionic conductivity as well as thermal and electrochemical stability. The unique variability of the ions often allows the properties of interest to be imparted, so that ILs are denoted as designer solvents.[4, 5]