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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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/IAA400720710" target="_blank" >IAA400720710: Stanovení fázového a stavového chování tekutin a tekutých směsí pro procesy probíhající za superambientních podmínek: molekulární teorie a experiment</a><br>

Návaznosti

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

Rok uplatnění

2009

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

107

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000265289600002

EID výsledku v databázi Scopus

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