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.
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Schedule a callMore From: Physical review. E, Statistical, nonlinear, and soft matter physics
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