Study of Ionic Diffusion coefficients in 1-Alkyl-3-Methylimidazolium-Based Ionic Liquids via Molecular Dynamics Simulation

Ionic liquids (ILs) are a class of organic salts with low melting points and remarkable dissolution properties. The experimental study of ionic liquids is difficult due to large effects of common impurities such as water and chloride ions on the properties of these materials. Modeling and computational science could greatly aid in predicting properties and performance of ionic liquids. The computational studies of complex ionic liquids have initially focused on the molecular dynamics (MD) simulation of substituted imidazolium salts. Imidazolium-based ionic liquids, an important class of RTILs, are usually air and water stable and are used in a wide variety of applications.