Dresden 2014 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 54: Poster Session 3

CPP 54.7: Poster

Donnerstag, 3. April 2014, 15:00–19:00, P2

Structure and Dynamics of Water in a Porous Silicate: Confinement from First Principles — •Christoph Allolio¹, Felix Klameth², and Daniel Sebastiani¹ — ¹Institute for theoretical chemistry, Martin Luther University Halle-Wittenberg, Von- Danckelmann-Platz 4, 06120 Halle (Saale) — ²Institute for solid state physics, Technical University Darmstadt, Hochschulstr. 6-8, 64289 Darmstadt

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. In order to realistically describe the confinement effects of an amorphous silica pore, we have constructed a fully atomistic model of a such a system using ab-initio molecular dynamics. Pressure and temperature effects on the water structure and thermodynamics, as well as local effects on water mobility have been investigated using both classical and first principles molecular dynamics. We find a considerable slowing down of water diffusion at a water silica interface, accompanied by a change in tetrahedral ordering and weakening of the H-Bond network. Results are in good agreement with predictions from a model interface.[2]

1. N. Giovambattista, P. J. Rossky, P. G. Debenedetti, Annu. Rev. Phys. Chem. 63 (2012), 179.
2. X. Y. Guo, T. Watermann, S. Keane, C. Allolio, D. Sebastiani, Z. Phys. Chem. 226 (2012), 1415.