Dresden 2014 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 54: Poster Session 3

CPP 54.20: Poster

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

Characteristics of the Hydrogen Bond Network of Water — •Miriam Jahn and Stephan Gekle — Biofluid Simulation and Modeling, Universität Bayreuth

The special properties of liquid water originate from its hydrogen bond network. Using molecular dynamics simulations of bulk water we confirm the significant influence of hydrogen bonding on the orientational correlation of the molecular dipoles. While the dielectric permittivity of water is known to depend on these collective orientations of the molecules, it is still unclear which geometric structures communicate such collective effects.
Possible candidates are the loops of bonded molecules that characterize the long-range structure of bulk water. Loops are closed paths of hydrogen bonds, composed of the shortest connections between all participating molecules. Our simulations reveal that most of the loops in bulk water consist of six or seven molecules. We further investigate the influence of interfaces on the water hydrogen bond network. This might be the key to the effect that interfaces have on the dielectric permittivity.