Interfacial water network orientation

In conclusion, the present results show that the entropy of the interfacial water network on Pt(lll) is nearly dominated by the free charge density. The state of maximum disorder corresponds to Om 0, i iipzfc. Then, at om < 0, the entropy of the interfacial water network decreases, due to the fact that the interfacial water molecules achieve a net polarization with the hydrogen end towards the metal. Conversely, at om > 0, the orientation with the oxygen end towards the metal becomes the most favorable. Noteworthy, the fact that water reorientation on Pt(l 11) takes at om 0, E evidences that specific interactions between water molecules and the Pt(l 11) surface play a minor role on the orientational behavior of the interfacial water network. That is, water stmctures with net orientations with the hydrogen and with the oxygen towards the metal seem to experience similar specific interactions with the Pt(lll) surface. These conclusions will be discussed in more detail in Section V.3. 

Simulation. In this study, VSFS and molecular dynamics calculations were employed to examine the structure and dynamics of the hydrogen bonding network of water at the hexane/water, heptane/water and octane/water interfaces in detail [66]. The complementary nature of the approaches has allowed a more detailed understanding of the interface. The calculations provide information not available in the spectroscopic studies, namely the interactions between interfacial water molecules that are isotropically oriented. The direct and iterative comparison of experiment with theory allows for the improvement of the models used to describe water-water and water-solute interactions. 

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