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It is not yet clear what drives the adsorption of ions on detonationnanodiamonds (DNDs), which plays a critical role on the loading (unloading) ofchemotherapeutic drugs on (from) the surface of DNDs in their targeted therapyapplications. Furthermore, effects of adsorbed ions on the hydration layers ofwater around DNDs with different surface chemistries have not been studied yet.Through a series of Molecular Dynamics simulations, we found out that the lawof matching water affinity generally explains well the adsorption patterns ofions onto the surface functional groups of DNDs. Depending on whether the wateraffinity of the ion matches with that of the surface functional group or not,the former predominantly forms either Contact Ion-Pair (CIP) or Solvent-sharedIon-Pair (SIP) with the latter. In this regard, Na$^{+}$ and Mg$^{2+}$ have thehighest tendencies to form, respectively, CIP and SIP associations with${-}$COO$^{-}$ functional groups. In the extreme case of 84 ${-}$COO$^{-}$groups on DND${-}$COOH, however, we observed few Mg$^{2+}$${-}$COO$^{-}$ CIPassociations, for which we have proposed a hypothesis based on the entropygains. Furthermore, Mg$^{2+}$ and to a lesser extent Ca$^{2+}$ in cooperationwith ${-}$COO$^{-}$ functional groups on the surface of charged DND${-}$COOHlead to relatively high residence times of water in the first hydration layerof DND. This study also provides a firsthand molecular level insight about thepreferential orientation of water in the vicinity of positively chargedDND${-}$H, on which prior experimental studies have not yet reached aconsensus.

What drives adsorption of ions on surface of nanodiamonds in aqueous solutions?