Hydrophobic Hydration at the Level of Primitive Models. II. Large Solutes and Water Restructuring.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F02%3A27020097" target="_blank" >RIV/67985858:_____/02:27020097 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Hydrophobic Hydration at the Level of Primitive Models. II. Large Solutes and Water Restructuring.

Original language description

Details of structural changes that take place in water near an apolar solute have been studied by Monte Carlo simulations for hard sphere solutes of increasing size including the limiting case of water at a hard structureless wall. Water has been modeledby two different types of extended primitive models, the four-site EPM4 model and five-site EPM5 model. Two different patterns of the orientational ordering of the water molecules around the solute as a function of its size have been found. For the EPM5model, the structure of water and the orientation of its molecules near an apolar solute of a finite diameter do not seem to be sensitive to the size of the solute, and become more pronounced only when the solute becomes a hard wall. On the contrary, the orientation ordering of the EPM4 molecules gradually changes with increasing size of the solute and for solutes larger than, approximately, five times the size of the water molecule it is opposite to that near a small solute. A novel me

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/IAA4072908" target="_blank" >IAA4072908: From simple models to a molecular theory of real associated fluids. theory and applications</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Molecular Physics

ISSN

0026-8976

e-ISSN

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Volume of the periodical

100

Issue of the periodical within the volume

14

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

2189-2200

UT code for WoS article

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EID of the result in the Scopus database

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