Distribution functions of a heteronuclear hard dumbbell at a hard wall. Pure fluid and mixtures with hard spheres

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F09%3A00004858" target="_blank" >RIV/44555601:13440/09:00004858 - 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

Distribution functions of a heteronuclear hard dumbbell at a hard wall. Pure fluid and mixtures with hard spheres

Original language description

Distribution functions (angle-averaged site/wall correlation functions) in inhomogeneous systems of a heteronuclear hard dumbbell (of the site diameter ratio ?2/?1 = 0.5 and L*=0.625) were studied theoretically by applying a simple method to determine the background (cavity) correlation function from the residual chemical potentials of the hard dumbbell, hard wall and the corresponding combined body. Pure fluid and approximately equimolar mixtures of dumbbells and hard spheres were considered at severaldensities. Theoretical distribution functions for the most important site/wall distances were calculated and compared with simulation data; fair agreement was found. Advantage of the proposed method is its simplicity (the residual chemical potential depends, besides the packing fraction, only on the geometric characteristics of the hard body ) its volumr, surface area and mean radius); the method provides quick information on the density profiles in different inhomogeneous systems.

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/IAA400720710" target="_blank" >IAA400720710: Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2009

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

107

Issue of the periodical within the volume

3

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

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UT code for WoS article

000265289600002

EID of the result in the Scopus database

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