Molecular Dynamics Studies of the Electrical Conductivity of Imidazolium-Based Ionic Liquids

Ionic liquids (ILs) are neoteric solvents with remarkable dissolution properties. Their large electrochemical potential window, high ionic conductivity and mobility, adjustable dielectric constant, and tunable physical and chemical properties make ionic liquids suitable as solvents or inert electrolytes in electrochemical devices1, e.g., batteries, fuel cells, double-layer capacitors, and dye-sensitized solar cells. Understanding the microscopic dynamics of ionic liquids is necessary for better determining of chemical reactivity, conductivity, interfacial and mixing behavior, mass transfer, and rheological properties of these compounds. The dynamical and transport properties will also play a major role in determining the performance of ionic liquids in the practical applications. A vast number of ionic liquids can be formed by combining different cations and anions and the transport properties of these materialsvary widely depending on the type of ions. Thus, the demand for more detailed descriptions of structure / properties correlations of ionic liquids increases. The goal of this work is to provide molecular level understanding of the transport coefficients of ionic liquids as guidance to experimentalists on choosing anion andcation pairs to match required transport properties of ionic liquid solvents.