Friction contribution to water-bond breakage kinetics
Soft Condensed Matter
2011-11-08 v1 Other Condensed Matter
Statistical Mechanics
Chemical Physics
Other Quantitative Biology
Abstract
Based on the trajectories of the separation 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.
Cite
@article{arxiv.1111.0637,
title = {Friction contribution to water-bond breakage kinetics},
author = {Yann von Hansen and Felix Sedlmeier and Michael Hinczewski and Roland R. Netz},
journal= {arXiv preprint arXiv:1111.0637},
year = {2011}
}
Comments
11 pages, 10 figures