Navneet SINGH1, Mrityunjay Kumar JHA1, Harender S. DHATTARWAL1, Hemnat K. KASHYAP1
1Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India
A high salt concentration in ionic liquids (ILs) shows fast charging and discharging rate capability and increases the transference number of the metal ion. The use of asymmetric anion is one of the methods to achieve a high solubility of salt in an IL at an intermediate temperature range because asymmetric molecules increase the liquidus temperature range by hindering the regular arrangement of ions to prevent crystallization. In this study, we have explained the structural and dynamic properties of pyrrolidinium-based IL with asymmetric anion using atomistic molecular dynamics (MD) simulations. We have also explored the effect of a sodium salt, with the same anion, on the microscopic structure and dynamics of pure IL at three different concentrations. With the help of the simulated X-ray scattering structure function, radial and spatial distribution functions, we analyse the structural arrangement of different ionic species present in all the systems. The transport properties of the ions are examined through mean square displacement, self-diffusion coefficient, transference number, and ionic conductivity.