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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.tandfonline.com/doi/abs/10.1080/00268976.2010.520754
Description	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 (and carbon monoxide), interacting with carbon of the graphite via the modified LJ potential are considered and the density profile was determined taking into account only the soft-sphere interaction within Weeks-Chandler-Andersen approximation. The considered approach was found to yield a fair description of the realistic simple fluid - cylindrical pore system. 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 (and carbon monoxide), interacting with carbon of the graphite via the modified LJ potential are considered and the density profile was determined taking into account only the soft-sphere interaction within Weeks-Chandler-Andersen approximation. The considered approach was found to yield a fair description of the realistic simple fluid - cylindrical pore system. (en)
Title	Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore. Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore. (en)
skos:prefLabel	Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore. Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore. (en)
skos:notation	RIV/44555601:13440/11:43883272!RIV12-AV0-13440___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(IAA400720710)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Boublík, Tomáš
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Jana Evangelisty Purkyně v Ústí nad Labem / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	193326
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/11:43883272
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	geometric method for rdf; background correlation function; graphite nanotube; carbon oxide; hydrogen; cylindrical pore; inhomogeneous system (en)
http://linked.open.../riv/klicoveSlovo	hydrogen background correlation function carbon oxide cylindrical pore geometric method for rdf graphite nanotube inhomogeneous system
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[D84F4B794E82]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	109
http://linked.open...iv/tvurceVysledku	Boublík, Tomáš
http://linked.open...ain/vavai/riv/wos	000286924300010
issn	0026-8976
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1080/00268976.2010.520754
http://localhost/t...ganizacniJednotka	13440

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