In this talk, we will present some of our most recent theoretical DFT-MD simulations on silica-water interfaces as the playfield for revealing the changes into the BIL-water interfacial structural organization in going from hydrophilic to hydrophobic arrangements, as a function of the silica surface hydroxylation rate, surface crystallinity and morphology, and as a function of electrolytes adsorption. To achieve such global view, the separation of the interfacial water into BIL (Binding Interfacial Layer, i.e. the ‘real’ interfacial water) and DL (Diffuse Layer, i.e. reoriented water at larger distance from the surface) is essential, and hence allows unambiguously characterize the interfacial water into hydrophilic/hydrophobic and into coexisting patches of these two structural orders and make the direct link to Sum Frequency Generation spectroscopies (phase resolved SFG, time-resolved SFG).

Silica-water interfaces as a good platform/playfield for revealing hydrophilic to hydrophobic structural order of interfacial water

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.