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Issue 2, 2009
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Kinetics of hydrogen-bond rearrangements in bulk water

Kafui A. Tay*a  and  Fernando Bresme*b 
Author affiliations

* Corresponding authors

a Laboratoire de Chimie Physique, Université de Paris-Sud XI, Orsay Cedex, France
E-mail: kafui.tay@lcp.u-psud.fr

b Department of Chemistry, Imperial College London, Exhibition Road, London, UK
E-mail: f.bresme@imperial.ac.uk

Abstract

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.

Graphical abstract: Kinetics of hydrogen-bond rearrangements in bulk water

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Publication details

The article was received on 12 Aug 2008, accepted on 21 Oct 2008 and first published on 27 Nov 2008


Article type: Paper
DOI: 10.1039/B813896F
Citation: Phys. Chem. Chem. Phys., 2009,11, 409-415
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    Kinetics of hydrogen-bond rearrangements in bulk water

    K. A. Tay and F. Bresme, Phys. Chem. Chem. Phys., 2009, 11, 409
    DOI: 10.1039/B813896F

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