We first examined the interaction between TBT and TriTBT oligomers for three solvent Finally, we report binding free energies from the global minima in Table . Unlike the binding free energy obtained for the implicit solvent that revealed a dependency on solvent composition, no significant variation in binding free energy with changes in solvent composition, independently of the salt concentration, was found for the explicit solvent. A part of this discrepancy may be attributed to the radial dependency of the dielectric constant relative to the TBT's center of mass (COM) in the explicit solvent, in contrast to the uniform dielectric constants assumed in the implicit model. The radial dependency arises from the complex interplay between TBT, Li + , and solvent molecules. As reported by Chanbum et al., Li + interacts more strongly with DME than with DOL, while our previous work shows that TBT interacts more strongly with DOL than with DME. This indicates a competition between TBT and Li + for solvent interactions. However, a detailed quantification of the radial dielectric profile near TBT lies beyond the scope of this study and may be worth studying in future investigations. When considering TriTBT, although the binding free energy is independent of the solvent composition, and independently of the salt concentration, the free energy profiles have significant differences compared to the ones obtained for TBT. Assuming the binding energy surface in the solvated environment is the same as in the gas phase, a total of 18 binding sites In summary, for the explicit solvent system at a fixed salt concentration, no significant difference in binding free energy between Li + and TBT/TriTBT is observed with varying solvent composition. This can be attributed to the competing interactions between TBT, Li + , and solvent molecules. However, compared to the implicit solvent model, a steep energy barrier is observed in the explicit solvent system, likely due to the competition between cation-π interactions and the solvation structure. For both cases, as the salt concentration increases, the height of the first maximum peak decreases. This reduction in peak height should be attributed to the increased electrostatic Debye-Hückel screening due to the higher concentration of Li + ions. When more salt is added to the solution, the additional Li + ions and corresponding anions create an ionic atmosphere that screens the electrostatic interactions between the Li + ions and the conjugated π-system of the polymer. A similar trend was observed for x = 0.00 (see inset of In summary, for the explicit solvent systems at a fixed solvent composition, the magnitude of the binding free energy decreases as the salt concentration increases, with a difference of 1-1.5 kcal/mol observed between 0.5 M and 1.5 M salt concentrations. Overall, these observations indicate that the binding and transport properties of Li + ions in the TBT and TriTBT oligomer are influenced by both solvent compositions and salt concentrations, providing valuable insights for optimizing electrolyte compositions in battery applications.