To validate our hypothesis, we compared the number of solvent molecules between pairs of NCs capped with OD, dDB, dBC, dBR, dNR, and mDB ligands in both touch and lock modes. The solvent molecules were counted within a cylindrical region with a radius of 1.2 nm, centered along the line connecting the two NC centers. For the lock mode, in addition to this spatial constraint, we specifically counted solvent molecules that made contact with ligands on both NC surfaces (Methods), excluding those that interacted with only one NC, as these contribute minimally to the overall solvation. Figures and show the average number of solvent molecules between NCs for the six ligand systems in the touch and lock modes, respectively. The results indicate that, in both modes, the number of solvent molecules in the mDB ligand system-where repulsive interactions dominate-is significantly higher than in systems exhibiting attractive interactions. In addition, Figure shows MD snapshots of mDB-capped NCs at a surface separation of 3.4 nm and dNR-capped NCs in both the touch (d = 3.4 nm) and lock (d = 2.4 nm) modes. MD snapshots for other ligand systems are provided in Fig. . The contact region between mDB-capped NCs is filled with solvent molecules (Figure , left panel), whereas dNR-capped NCs exhibit head-to-head and side-to-side ligand bundle contacts in the touch and lock modes, respectively, with no solvent penetrating the contact interfaces (Figure , middle and right panels). These solvent statistics, along with atomic trajectory analyses, strongly support our understanding that ligand ordering affects solvation thus modulating interparticle interactions.