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Paper
Phys. Chem. Chem. Phys., 2009, 11, 409 - 415, DOI: 10.1039/b813896f
Kinetics of hydrogen-bond rearrangements in bulk water
Kafui A. Tay and Fernando Bresme
Molecular dynamics simulations are used to investigate the kinetics of hydrogen-bond rearrangements in bulk water at ambient temperatures. Configurational analyses reveal three distinct bond-breaking processes, two of which constitute rearrangements in the hydrogen-bond network. The kinetic analyses demonstrate the applicability of simple first-order kinetics and reveal a large breadth of time-scales. In agreement with experiments we find that transitions between stable hydrogen-bonded configurations are characterised by an unstable, transient, non-bonded configuration. The overall rate of hydrogen-bond rearrangements is determined as 0.89 ps-1 (1.12 ps), in very good agreement with experimental estimates.
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