Adsorption of Fluids of Pseudo-Hard Bodies and EPM5 Water on Solid Surface: Density Functional Theory.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F03%3A27040006" target="_blank" >RIV/67985858:_____/03:27040006 - 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

Adsorption of Fluids of Pseudo-Hard Bodies and EPM5 Water on Solid Surface: Density Functional Theory.

Popis výsledku v původním jazyce

Adsorption of water modelled by an extended primitive model (EPM5) and the underlying fluid of pseudo-hard bodies (PHBs) at a hard wall is studied by means of the density functional theory (DFT). Tarazona's weighted density approximation (also known as Mark II) is used, with a newly constructed weight function which yields the best possible match with the known pair direct correlation function of PHB. The weight function substantially differs from the weight function of hard spheres. In order to test the theory, a series of Monte Carlo simulations at various densities and temperatures is performed. It is clearly demonstrated that the new weight function leads to a significant improvement over the results based on the hard sphere weight function. It isalso shown that unlike the simulations of a PHB fluid, the simulations of EPM5 at a hard wall at certain densities and temperatures are rather difficult to perform and density profiles are unreliable, in particular in the region where the

Název v anglickém jazyce

Adsorption of Fluids of Pseudo-Hard Bodies and EPM5 Water on Solid Surface: Density Functional Theory.

Popis výsledku anglicky

Adsorption of water modelled by an extended primitive model (EPM5) and the underlying fluid of pseudo-hard bodies (PHBs) at a hard wall is studied by means of the density functional theory (DFT). Tarazona's weighted density approximation (also known as Mark II) is used, with a newly constructed weight function which yields the best possible match with the known pair direct correlation function of PHB. The weight function substantially differs from the weight function of hard spheres. In order to test the theory, a series of Monte Carlo simulations at various densities and temperatures is performed. It is clearly demonstrated that the new weight function leads to a significant improvement over the results based on the hard sphere weight function. It isalso shown that unlike the simulations of a PHB fluid, the simulations of EPM5 at a hard wall at certain densities and temperatures are rather difficult to perform and density profiles are unreliable, in particular in the region where the

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

2003

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

101

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

1171-1181

Kód UT WoS článku

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EID výsledku v databázi Scopus

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