The molecules were initially packed randomly in a cubic box using PACKMOL. Compositions of the simulated ionic liquids are shown in Table . All simulation box consists of different fractions of 0-300 DMC, 0-300 EC, 86 Li + , 86-356 [TFSI] -and 0-270 [EMI] + ions. Initial volume of the cubic box: 51.8 × 51.8 × 51.8 Å 3 is chosen such that the density of the system is closer to the reported density of [EMI][TFSI] (53.32 g/cm 3 ). Periodic boundary conditions were applied on all three sides of the cubic simulation box to represent the bulk solution. The system was simulated at temperature, T = 298 K and pressure, P = 1 atm. The velocity Verlet algorithm was used to integrate the equations of motion with a time step of 0.001 fs. The Nose´-Hoover thermostat and Berendsen coupling barostat were employed to control the temperature and pressure of the system for the canonical ensemble (NVT) and isothermal-isobaric ensemble (NPT) ensemble. The Nose´-Hoover barostate and velocity rescaling with a stochastic term (v-rescale) were employed to control the temperature and pressure of the system during the microcanonical ensemble (NVE) ensemble . The Ewald method was used for treating electrostatic interactions. The system was first energy minimized using conjugate gradient algorithm. Then, the system was equilibrated for 4 short runs of 150 ps each in the NVT ensemble, 14 short runs of 150 ps each in an NPT ensemble. Then, each system was further simulated for 10ns runs in the NVE ensemble. Finally, a 1ns trajectory was saved in the NPT ensemble for structural post trajectory analysis. The equilibration was assured by analyzing the system potential energy and relevant physicochemical properties such as density as a function of simulation time. The systems were visualized in VMD . In order to explore the structures of ion coordination geometries in the ionic liquid-carbonate mixtures relative to a central immidazolium cation ring [EMI] + , we have generated radial distribution function (RDF), spatial distribution functions (SDFs), and combined distribution function using the TRAVIS software package and built-in LAMMPS codes for calculations radial distribution function.