Aspects of the percolation process for hydrogen-bond networks in water

  • Geiger A
  • Stillinger F
  • Rahman A
  • 30


    Mendeley users who have this article in their library.
  • 220


    Citations of this article.


Sets of configurations selected from three molecular dynamics simulations for liquid water have been analyzed for the distribution of hydrogen-bond clusters. Two simulations correspond to water at 1 g cm--3, while the third corresponds to highly compressed water at 1.346 g cm--3. An energy criterion was adopted for existence of a hydrogen-bond between two molecules. As the cutoff value for bonding increases (becomes more permissive), a bond percolation threshold is encountered at which initially disconnected clusters suddenly produce a large space-filling random network. At least for the model studied, any chemically reasonable definition of ''hydrogen-bond'' leads to this globally connected structure though a few disconnected fragments inhabit its interior. Although some polygonal closures can exist, the critical percolation threshold is apparently well predicted by Flory's theory of the gel point for dendritic polymerization.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • A. Geiger

  • F. H. Stillinger

  • A. Rahman

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free