Although these two methods are both rigorous, they are, however, subjected to different numerical errors in finite time MD simulations of finite-size systems. Generally speaking, the numerical values generated from Green-Kubo expression are larger than that of the Einstein relation due to numerical imprecision . In this work, therefore, the values of Ds for different mixing ratios of IL/carbonate blends were estimated using the Einstein relation. The wt%. The relative values of the Ds were found to be in the order D cation > D anion > D Li , which was consistent with reported experimental and theoretical data . The small Li + ions interact strongly with IL anions, which consequently resulted in slower diffusivity. As opposite scenario to these reports of Li diffusion has also been reported that the Ds for the [PF 6 ] -anion was found to be greater than the Li + cation in mixed EC/DMC systems, which was attributed to strong electrostatic interaction between Li + ions and carbonyl oxygen of organic solvents (EC and DMC). The strong interaction between Li + ions and organic solvents causes higher tendency of the organic solvent to solvate Li + ions rather than the [PF 6 ] -anions, which consequently results in solvated-separated ion pairs (SSIPs), and this was found to reduce diffusivity of Li + ions. NMR experiments have shown that cations of the immidazolium family have larger Ds than that of the anions .The planar structure of the imidazolium cations results in greater friction for the translational motions of the anions . Although numerous experimental and computational studies have been reported so far, further exploration is however, needed to understand the properties of IL systems, their microscopic structures and dynamics, and the behavior of Li ions in ILs.