Dresden 2011 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster: Computational Soft Matter Physics
CPP 20.5: Poster
Dienstag, 15. März 2011, 18:00–20:00, P2
Friction contribution to water-bond breakage kinetics — •Yann von Hansen1, Felix Sedlmeier1, Michael Hinczewski1,2, and Roland R. Netz1 — 1Physik Department, Technische Universität München, 85748 Garching, Germany — 2Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742, USA
Based on separation trajectories between water molecule pairs from MD simulations, we investigate the bond breakage dynamics in bulk water. From the spectrum of mean first-passage times, the Fokker-Planck equation allows us to derive the diffusivity profile along the separation coordinate and thus to unambiguously disentangle the effects of free energy and local friction on the separation kinetics. For tightly coordinated water the friction is six times higher than in bulk, which can be interpreted in terms of a dominant reaction path that involves additional orthogonal coordinates.