Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F11%3A43883272" target="_blank" >RIV/44555601:13440/11:43883272 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.tandfonline.com/doi/abs/10.1080/00268976.2010.520754" target="_blank" >http://www.tandfonline.com/doi/abs/10.1080/00268976.2010.520754</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2010.520754" target="_blank" >10.1080/00268976.2010.520754</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore.

Popis výsledku v původním jazyce

Knowledge of the structure of simple fluids in nano-tubes constitutes important information in many scientific and technical branches. Computer simulations and density functional theory (DFT) offer accurate but laborious results. We have proposed a simple analytical method to determine the background correlation function on the basis of the residual chemical potentials of a pair of interacting bodies and of the corresponding combined body. These potentials are obtained interms of geometric quantities. In this paper we dealt with the combination rule for the geometric quantity Q; the harmonic mean rule was proposed and verified at low densities by calculating the third cross virial coefficient, and by comparing calculated density profiles of the inhomogeneous systems of hard sphere - wall at higher densities.A slight improvement over the previous results were found. Next, we applied our analytic method to realistic systems of a simple molecule in the graphite cylindrical pore. Hydrogen

Název v anglickém jazyce

Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore.

Popis výsledku anglicky

Knowledge of the structure of simple fluids in nano-tubes constitutes important information in many scientific and technical branches. Computer simulations and density functional theory (DFT) offer accurate but laborious results. We have proposed a simple analytical method to determine the background correlation function on the basis of the residual chemical potentials of a pair of interacting bodies and of the corresponding combined body. These potentials are obtained interms of geometric quantities. In this paper we dealt with the combination rule for the geometric quantity Q; the harmonic mean rule was proposed and verified at low densities by calculating the third cross virial coefficient, and by comparing calculated density profiles of the inhomogeneous systems of hard sphere - wall at higher densities.A slight improvement over the previous results were found. Next, we applied our analytic method to realistic systems of a simple molecule in the graphite cylindrical pore. Hydrogen

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

2011

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

109

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

75-82

Kód UT WoS článku

000286924300010

EID výsledku v databázi Scopus

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