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Prior studies on the effects of surface chemistry of detonation nanodiamonds(DNDs) on Hydrogen Bonds (HBs) of water have not unambiguously distinguishedamong three broad categories of HBs: water-site HBs (HB$^{(s)}$), water-waterHBs in hydration layers of DNDs (HB$^{(h)}$), and water-water HBs in the bulkregion (HB$^{(b)}$). Furthermore, the effects of dissolved ions in the solutionon the aforementioned HBs have not been studied yet. In this study, weaddressed these issues via Molecular Dynamics simulations. Each system understudy contained a single DND that was functionalized either with purely -H orwith a mixture of -H and one of -NH$_2$, -COOH, or -OH groups. Then, theproduct was dissolved in 0.1M aqueous solution of any of KCl, NaCl, CaCl$_2$,or MgCl$_2$ salts. All DNDs except for DND-OH, which was charge neutral,existed as either a charged or a neutral particle in the solution. WhereasDND-H with +56 net charges induced the strongest HB$^{(h)}$, the addition of+28 charges to DND-H led to a drop in HB$^{(h)}$ strength and became identicalto what we observed for HB$^{(h)}$ strength around DND-OH. Considering onlyneutral DNDs, HB$^{(h)}$ strength increased in the sequence as DND-H $\approx$DND-COOH < DND-OH < DND-NH$_2$. For the case of the negatively chargedDND-COOH, while HB$^{(h)}$ in either NaCl or KCl solution was slightly weakerthan HB$^{(b)}$, HB$^{(h)}$ strength corresponding to CaCl$_2$ or MgCl$_2$solutions were enhanced compared to HB$^{(b)}$. Interestingly, Mg$^{2+}$ and toa lesser extent Ca$^{2+}$ around the charged DND-COOH were associated with thestrongest HB$^{(s)}$in this study.

Atomistic insights into hydrogen bonds of water around detonation nanodiamonds: effects of surface chemistry and dissolved ions