Analysis of the network topology in liquid water and hydrogen sulphide by computer simulation

Abstract

The analysis of Voronoi polyhedra for liquid water and hydrogen sulphide, at different temperatures, has been performed by using the molecular configurations generated by computer simulation of the liquids with realistic potential models. Some topological and metric properties of the Voronoi polyhedra have been calculated and their distributions are studied. In addition, the cross correlation between pairs of metric quantities are also investigated. The latter correlations are found to be more relevant for a clear distinction between the two systems examined here. In particular, the cross correlation between the potential energy of a molecule and the volume of the corresponding Voronoi polyhedron makes it clear that the interpretation of the anomalous physical properties of water in terms of local volume has to be revised.