In our study, we used LJ-ID, similar to Li et al., to capture the interaction strength of the binding energy profiles. Additionally, the van der Waals diameters for specific atom pairs were considered as free parameters, similar to Liu et al., since the LJ-ID alone could not accurately capture the location of the minimum binding energy in the previous study. The consideration of van der Waals diameters is justified since the pairwise additive force fields with basic combination rules do not represent polarization, charge transfer, and covalent bonding effects. However, in contrast to their study, Liu et al., we did not alter the interaction strength parameter ϵ of the LJ. Therefore, in addition to C ij 4 , the van der Waals diameters σ ij are considered as fitting parameters for the interactions between sites i and j to accurately capture both the strength and location of the minimum binding energy. For parameterization, we introduced a novel approach compared to previous studies, which were mostly limited to a specific one-dimensional bottom-up approach. Instead, a two-dimensional (2D) bottom-up approach is applied, where the 2D binding energy landscape between the molecules and Li + -ion is calculated in the gas phase using DFT, and used as a reference for the fitting of the force field needed in all-atom MD simulations. This binding energy landscapes not only reveals the global minimum of the binding energy but also highlights potential pathways for ion hopping.