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(260) Production(s) de FIRLEJ L.
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Hydrogen in carbon microporous material
Auteur(s): Kuchta B, Firlej L.
(Séminaires)
Department of Physics and Astronomy, University of Missouri, Columbia (Columbia, MO, US), 2008-05-21 |
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New light on mechanism of phase transitions in nitrogen adsorbed on graphite
Auteur(s): Golebiowska M., Kuchta B, Firlej L.
(Séminaires)
Department of Physics and Astronomy, University of Missouri, Columbia (Columbia, MO, US), 2008-10-14 |
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Modeling of alkanes adsorbed on graphite
Auteur(s): Firlej L., Kuchta B., Roth M.W., Wexler C.
(Séminaires)
University Department of Physics (Missouri-Kansas City, United States of America, FR), 2008-09-26 |
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Gas adsorption in carbon nanotubes : classical versus quantum approach MC simulations
Auteur(s): Firlej L., Kuchta B
(Séminaires)
Department of Physics and Astronomy, University of Missouri, Columbia (Columbia, MO, US), 2008-12-03 |
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All - atom Molecular Dynamics simulations of tetracosane (C24H50 ) monolayers adsorbed on graphite 
Auteur(s): Firlej L., Kuchta B, Wexler C, Roth M.w., Connolly M.j., Gray P.a.
Conference: Central States Universities Incorporated Research Conference (, FR, 2008-11-07)
Ref HAL: hal-00820248_v1
Exporter : BibTex | endNote
Résumé: All - atom Molecular Dynamics simulations of tetracosane (C24H50 ) monolayers adsorbed on graphite
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Explicit - hydrogen Molecular Dynamics simulations of various alkanes on graphite at submonolayer coverages:
towards percolation
Auteur(s): Kaspar M., Roth M.w., Wexler C, Firlej L., Kuchta B, Gray P.a.
Conference: Central States Universities Incorporated Research Conference (Argonne, IL, US, 2008-11-07)
Ref HAL: hal-00820245_v1
Exporter : BibTex | endNote
Résumé: Explicit - hydrogen Molecular Dynamics simulations of various alkanes on graphite at submonolayer coverages:
towards percolation
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Phase transitions in nitrogen adsorbed
on graphite revisited
Auteur(s): Golebiowska M., Fabianski R., Kuchta B, Firlej L.
Conference: ”, 11th International Conference “Electrical and Related Properties of Organic Solids”, ERPOS- (Piechowice, PL, 2008-07-13)
Ref HAL: hal-00820241_v1
Exporter : BibTex | endNote
Résumé: Molecular nitrogen (N2) adsorbed on graphite reveals a very rich phase diagram (Fig.1). In particular, at low temperatures a variety of structures appears, depending on surface coverage. The sequence of structural phase transitions at densities close to monolayer is already well understood and described in the literature [1-4]. Therefore, our aim is to investigate the phase transitions in multilayer systems. We want to understand whether the presence of subsequent layers modifies the mechanism and temperature of rotational phase transition and melting within a particular layer. We present here the canonical Monte Carlo simulations of full N2 monolayer absorbed on corrugated surface of graphite and its evolution as a function of the subsequent layers adsorbed on the top of the previous one. The calculations have been performed for a maximum of 4 layers.
At low temperature and full monolayer coverage the N2 molecules form so called herringbone structure, commensurate with graphite. It consists of two sublattices of molecules. In solid phase, in both sublattices the molecules are parallel to each other and molecular centers of mass coincide with centers of graphite hexagons. Between the sublattices, the molecules are perpendicular (Fig.2). On the top of the first layer (sites A on Fig.3) a second one is formed, of the same structure but shifted by the 1.25 Å in x direction (sites B). The third layer can be added in two ways: by putting it above the first one (AB A hexagonal-like sequence) or above the hexagons that are still “empty” (sites C, ABC cubic sequence). The four-layer structures are, in consequence, ABAB or ABCA. Both types of molecular stacking has been investigated.
Several order parameters and distributions have been analyzed to follow the phase changes as a function of the temperature. The results show that the temperature and mechanism of phase transitions vary with surface coverage and change from layer to layer.
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