Molecular Dynamics Simulations of FcMIM-based Ionic Liquids

Room temperature ionic liquids (RTILs) are salts in liquid state below 100 °C, and have attracted great attention as electrolytes candidates in battery systems due to properties such as low vapor pressure, high ionic-conductivity, and large operation temperature window, etc. In this talk, we will present the results of Molecular Dynamics simulations identifying the structural characteristics of the ferrocene-imidazolium-based ionic liquids and their aqueous solutions. We will also provide atomistic view of the system to facilitate fundamental understanding at molecular level which is critical for improvement in the electrolyte properties for battery systems.