Local structural heterogeneities in liquid water under pressure

Murat Canpolat, Francis W. Starr, Antonio Scala, M. Reza Sadr-Lahijany, Osamu Mishima, Shlomo Havlin, H. Eugene Stanley

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84 Scopus citations

Abstract

We investigate the local structural heterogeneities that may appear in liquid water by studying a model of interacting water pentamers. We find local energy minima which we identify with well-defined configurations, and advance the hypothesis that one of these configurations may be related to local "high-density" structural heterogeneities occurring in liquid water when subjected to high pressure. Our results are consistent with experimental data on the effect of high pressure on the radial distribution function, and are further tested by molecular dynamics simulations reported here.

Original languageEnglish
Pages (from-to)9-12
Number of pages4
JournalChemical Physics Letters
Volume294
Issue number1-3
DOIs
StatePublished - 11 Sep 1998

Bibliographical note

Funding Information:
We thank M.-C. Bellissent-Funel, P.G. Debenedetti, P.Ch. Ivanov, M. Meyer, P.H. Poole, P. Ray, S. Sastry, F. Sciortino, and G.E. Walrafen for enlightening discussions. Simulations were performed using the 192-processor SGI Origin 2000 supercomputer at the Boston University Center for Computational Science. MC is supported by the Scientific and Technical Research Council of Turkey, FWS by a NSF fellowship, and the Center for Polymer Studies by the NSF and British Petroleum.

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