Comparison of the percolation model with computer simulation results on different water models

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Abstract

The predictions of the connectivity properties of the hydrogen-bonded networks in liquid water based on the percolation model proposed by H. E. Stanley and co-workers has been compared with Monte Carlo computer simulations using the ST2 and MCY potentials at different temperatures. The comparison is based on a geometric hydrogen-bond definition. Reasons for the good agreement found fop the average number of waters with exactly j hydrogen bonds are discussed. Also, the conflicting conclusions on the density of 4-bonded patches were re-examined and were found to be the result of using different water models in the conflicting studies.

Original languageEnglish
Pages (from-to)1003-1010
Number of pages8
JournalMolecular Physics
Volume52
Issue number4
DOIs
StatePublished - Jul 1984
Externally publishedYes

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