Ion clustering is a common phenomenon at high salt concentration or when the interaction with the local structure is not strong enough for salt ionization, leading to correlated motion of cations and anions. According to the cluster Nernst-Einstein (cNE) approach developed by Grossman et al, the net charge and diffusivity of each ionic cluster are aggregated to give the overall system conductivity (i.e. neutral clusters do not contribute to conductivity, Equation ( )). The cluster populations of LiOTf and Mix are shown in Figure and 2g, respectively. For LiOTf, both charged clusters and neutral clusters are observed at thermodynamic equilibrium, with clusters up to 12 ions (6 cations and 6 anions). For Mix, the cluster analysis shows an increase of cluster size, up to all ions in the simulation box (into a single cluster). The formation of very bulky neutral ionic clusters explains the lower ionic conductivity compared to that of LiOTf measured from experiments. More importantly, it demonstrates that by introducing ligands onto the polymer chains, the formation of metalligand coordination reduces large neutral ionic aggregates and facilitates the transport of charge carriers, improving the conductivity. Using the cNE equation (Equation ( )), we find conductivity for LiOTf is 0.0041 S/m while that for Mix is 0.00036 S/m. The ratio of the ionic conductivity with ligands to without is about 11.4 times, which matches well with the 17-times ratio from the experiments. Without the cluster correction on the NE equation, the ionic conductivity would be 0.036 S/m and 0.11 S/m for LiOTf and Mix, which would contradict the experimental results. We note here that while our trends match well with experiments, our predicted conductivity values are substantially above the experimentally measured values. We believe this has to do with the scaled representation of the cationanion interaction strength, which will be discussed in more depth when we compare results for different anions.