Phys Chem Chem Phys. 2009 Jan 14;11(2):409-15. doi: 10.1039/b813896f. Epub 2008 Nov 27.

Kinetics of hydrogen-bond rearrangements in bulk water.

Physical chemistry chemical physics : PCCP

Kafui A Tay, Fernando Bresme

PMID: 19088998 DOI: 10.1039/b813896f

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.

Publication Types

• Journal Article
• Research Support, Non-U.S. Gov't