title: Friction contribution to water-bond breakage kinetics.
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.
authors.affiliation: Physik Department, Technische Universität München, D-85748 Garching, Germany.
authors.forename: Yann
authors.initials: Y
authors.lastname: von Hansen
authors.forename: Felix
authors.initials: F
authors.lastname: Sedlmeier
authors.forename: Michael
authors.initials: M
authors.lastname: Hinczewski
authors.forename: Roland R
authors.initials: RR
authors.lastname: Netz
mesh_terms: D004058:Diffusion; D017276:Friction; D006860:Hydrogen Bonding; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D010100:Oxygen