Berlin 2012 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 10: Interfaces and Thin Films II

CPP 10.10: Vortrag

Dienstag, 27. März 2012, 12:15–12:30, C 130

Water interfaces from first principles: structure and spectroscopy — •Marialore Sulpizi — Johannes Gutenberg University Mainz, Staudinger Weg 7 55099 Mainz Germany.

Complex phenomena arise at solid-liquid interfaces, leading to surface induced changes that are not only important for the solid but also for the liquid. In that respect, water plays an important role in a number of interfacial phenomena encountered in biological, chemical and physical processes. Water properties at the interface can be quite different with respect to bulk properties and have been subject of recent research efforts. Here we present some simulation results on solid/water, namely quartz/water and alumina/water, and water/vapor interfaces based on Density Functional Theory. We aim to address the molecular details of the solvation structure and to include the electronic polarization effects. We calculate the acidity of oxide surfaces and we discuss the water structure at the interface to interpret recent experimental results from surface sensitive Sum Frequency Generation.