Percolation transition in supercritical water: A Monte Carlo simulation study

Lívia B. Pártay, Pál Jedlovszky, Ivan Brovchenko, Alla Oleinikova

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

Computer simulations of water have been performed on the canonical ensemble at 15 different molecular number densities, ranging from 0.006 to 0.018 Å-3, along the supercritical isotherm of 700 K, in order to characterize the percolation transition in the system. It is found that the percolation transition occurs at a somewhat higher density than what is corresponding to the supercritical extension of the boiling line. We have shown that the fractal dimension of the largest cluster and the probability of finding a spanning cluster are the most appropriate properties for the location of the true percolation threshold. Thus, percolation transition occurs when the fractal dimension of the largest cluster reaches 2.53, and the probability of finding a cluster that spans the system in at least one dimension and in all the three dimensions reaches 0.97 and 0.65, respectively. On the other hand, the percolation threshold cannot be accurately located through the cluster size distribution, as it is distorted by appearance of clusters crossing the finite simulated system even far below the percolation threshold. The structure of the largest water cluster is dominated by a linear, chainlike arrangement, which does not change noticeably until the largest cluster becomes infinite.

Original languageEnglish
Pages (from-to)7603-7609
Number of pages7
JournalJournal of Physical Chemistry B
Volume111
Issue number26
DOIs
Publication statusPublished - Jul 5 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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