Percolation Line, Response Functions, and Voronoi Polyhedra Analysis in Supercritical Water

0386506 - ÚCHP 2013 RIV UA eng J - Journal Article
Škvor, J. - Nezbeda, Ivo
Percolation Line, Response Functions, and Voronoi Polyhedra Analysis in Supercritical Water.
Condensed Matter Physics. Roč. 15, č. 2 (2012), s. 23301. ISSN 1607-324X. E-ISSN 2224-9079
R&D Projects: GA AV ČR IAA200760905
Grant - others:GA UJEP(CZ) 53223–15–0010–01
Institutional support: RVO:67985858
Keywords : percolation line * response functions * widom lines
Subject RIV: BJ - Thermodynamics
Impact factor: 0.757, year: 2012

The problem of a physical relevance (meaning) of percolation in supercritical fluids is addressed considering a primitivemodel of water. Two different criteria, physical and configurational, are used for the cluster definition in Monte Carlo simulations over a range of pressures to determine the percolation line and skewness, and a theoretical analytic equation of state is used to evaluate response functions. It is found that both criteria yield practically the same percolation line. However, unlike the findings for simple fluids, the loci of the response function extrema exhibit density/pressure dependence quite different from that of the percolation line. The only potential coincidence between the loci of the extrema of a thermodynamic property and a detectable structural change is found for the coefficient of isothermal compressibility and Voronoi neighbors distribution skewness maximum.
Permanent Link: http://hdl.handle.net/11104/0216329