In the explicit solvent simulations, we investigated three solvent compositions and three salt concentrations for both TBT and TriTBT oligomers. At a fixed salt concentration, variations in solvent composition resulted in only minor changes in binding free energy, attributed to the competing interactions among TBT, Li + , and solvent molecules. In contrast, increasing the salt concentration consistently reduced the binding free energy, likely due to Debye-Hückel screening effects.