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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

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

2003

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

101

Issue of the periodical within the volume

8

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

1171-1181

UT code for WoS article

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EID of the result in the Scopus database

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