In this talk, we will present some of our most recent theoretical DFT-MD simulations on the hydration of mineral-water and semi-conductor oxide-water interfaces, and especially on how water can be accommodated at the interface when going from hydrophobic to hydrophilic surfaces, with consequences for e.g. chemical reactions at the interface (e.g. water splitting), adsorption of molecules at the interface, accommodation of electrolytes at the interface. We will show results on the BIL (Binding Interfacial Layer, i.e. the interfacial water) and DL (Diffuse Layer) water organization at hydrophobic/hydrophilic oxide-water interfaces, their spectroscopic SFG (Sum Frequency Generation) signatures, and the interplay/fight in between horizontal and vertical ordering of the water and some ‘undisciplined’ water behaviours at some of these interfaces. We will also show how nominal hydrophilic surfaces (e.g. silica) can have ‘hydrophobic patches’ over the surface and how these patches have direct spectroscopic SFG signatures of hydrophobicity.<br/>

Hydrophilic/hydrophobic hydration at mineral-water and semi conductor-water interfaces revealed by DFT-MD simulations coupled to sum frequency generation vibrational spectroscopies

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.