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Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water

Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water

The problem of a physical relevance (meaning) of percolation in supercritical fluids is addressed considering a primitive model 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 pe...

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Main Authors: Škvor, J., Nezbeda, I.
Format: Article
Language:English
Published: Інститут фізики конденсованих систем НАН України 2012
Series:Condensed Matter Physics
Online Access:http://dspace.nbuv.gov.ua/handle/123456789/120274
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spelling irk-123456789-1202742017-06-12T03:04:16Z Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water Škvor, J. Nezbeda, I. The problem of a physical relevance (meaning) of percolation in supercritical fluids is addressed considering a primitive model 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. Проблема фiзичної важливостi (сутi) перколяцiї у надкритичних плинах дослiджується на прикладi примiтивної моделi води. Два рiзних критерiї, фiзичний i конфiгурацiйний, використовуються для означення кластера в моделюваннi методом Монте Карло при рiзних тисках, з метою отримання перколяцiйної лiнiї та її перекосу. Теоретичне аналiтичне рiвняння стану використовується для оцiнки функцiй вiдгуку. Знайдено, що обидва критерiї дають практично однакову лiнiю перколяцiї. Проте, на вiдмiну вiд результатiв для простих плинiв, геометричне мiсце точок екстремумiв функцiї вiдгуку вказує на цiлком iншу залежнiсть вiд тиску/густини, нiж лiнiя перколяцiї. Єдине потенцiйне спiвпадiння мiж геометричним мiсцем точок екстремумiв термодинамiчної характеристики i спостережуваної структурної змiни є знайдено для коефiцiєнта iзотермiчної стисливостi i максимуму асиметрiї розподiлу Вороного. 2012 Article Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water / J. Škvor, I. Nezbeda // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23301:1-8 . — Бібліогр.: 28 назв. — англ. 1607-324X DOI:10.5488/CMP.15.23301 arXiv:1207.3263 PACS: 36.40 http://dspace.nbuv.gov.ua/handle/123456789/120274 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
description The problem of a physical relevance (meaning) of percolation in supercritical fluids is addressed considering a primitive model 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.
format Article
author Škvor, J.
Nezbeda, I.
spellingShingle Škvor, J.
Nezbeda, I.
Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
Condensed Matter Physics
author_facet Škvor, J.
Nezbeda, I.
author_sort Škvor, J.
title Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
title_short Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
title_full Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
title_fullStr Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
title_full_unstemmed Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
title_sort percolation line, response functions, and voronoi polyhedra analysis in supercritical water
publisher Інститут фізики конденсованих систем НАН України
publishDate 2012
url http://dspace.nbuv.gov.ua/handle/123456789/120274
citation_txt Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water / J. Škvor, I. Nezbeda // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23301:1-8 . — Бібліогр.: 28 назв. — англ.
series Condensed Matter Physics
work_keys_str_mv AT skvorj percolationlineresponsefunctionsandvoronoipolyhedraanalysisinsupercriticalwater
AT nezbedai percolationlineresponsefunctionsandvoronoipolyhedraanalysisinsupercriticalwater
first_indexed 2023-10-18T20:36:25Z
last_indexed 2023-10-18T20:36:25Z
_version_ 1796150635852201984

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