Dresden 2014 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 54: Poster Session 3
CPP 54.7: Poster
Thursday, April 3, 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.