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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/IAA4072908" target="_blank" >IAA4072908: Od jednoduchých modelů k molekulární teorii asociujících tekutin. Teorie aplikace</a><br>

Návaznosti

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

Rok uplatnění

2002

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

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Svazek periodika

100

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

2189-2200

Kód UT WoS článku

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EID výsledku v databázi Scopus

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