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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 34: Poster: Wetting, Micro and Nano Fluidics

CPP 34.13: Poster

Mittwoch, 13. März 2013, 16:30–18:30, Poster C

Structure and Dynamics in Hydrophilic Confinement from First Principles — •Christoph Allolio, Tobias Watermann, and Daniel Sebastiani — Institute of Chemistry, Martin Luther University Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120 Halle (Saale)

Geometric confinement has a strong effect on water, making it quite different from the bulk.[1] To understand e.g. protein agglomeration, and folding, it is necessary to develop a better understanding of water under confinement.

We investigate the anomalous behavior and hydrogen bond network of water molecules confined at various interfaces using ab-initio molecular dynamics and spectroscopy. In addition to structural data, we use proton NMR chemical shifts as a measure for the strength of the hydrogen-bonding network. Our calculations illustrate the modifications of the ¹H NMR chemical shifts of confined water with respect to bulk water.[2] In the vicinity of silanols, weakly hydrogen bonded liquid water is observed, while at greater distances the hydrogen bonding network is enhanced with respect to bulk water. In addition we analyze the dynamics, finding e.g. a considerable slowing down of water diffusion at a water silica interface.