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Normalized fluctuations, H2O vs n-hexane: Site-correlated percolation

TitleNormalized fluctuations, H2O vs n-hexane: Site-correlated percolation
Publication TypeJournal Article
Year of Publication1996
AuthorsKoga, Y, Westh, P, Sawamura, S, Taniguchi, Y
JournalJournal of Chemical Physics
Volume105
Pagination2028-2033
Date PublishedAug
Type of ArticleArticle
ISBN Number0021-9606
Keywords2 KINDS, AQUEOUS 2-BUTOXYETHANOL, density, H-BONDS, HEAVY-WATER, LIQUID WATER, mixing, MOLECULAR-DYNAMICS, pressure, SCHEME, TEMPERATURES
Abstract

Entropy, volume and the cross fluctuations were normalized to the average volume of a coarse grain with a fixed number of molecules, within which the local and instantaneous value of interest is evaluated. Comparisons were made between liquid H2O and n-hexane in the range from -10 degrees C to 120 degrees C and from 0.1 MPa to 500 MPa. The difference between H2O and n-hexane in temperature and pressure dependencies of these normalized fluctuations was explained in terms of the site-correlated percolation theory for H2O. In particular, the temperature increase was confirmed to reduce the hydrogen bond probability, while the pressure appeared to have little effect on the hydrogen bond probability. According to the Le Chatelier principle, however, the putative formation of ’’ice-like’’ patches at low temperatures due to the site-correlated percolation requirement is retarded by pressure increases. Thus, only in the limited region of low pressure (<300 MPa) and temperature (<60 degrees C), the fluctuating ice-like patches are considered to persist. (C) 1996 American Institute of Physics.

URL<Go to ISI>://A1996UZ52500029