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(260) Production(s) de FIRLEJ L.
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Modeling of pore wall amorphous structures: influence of wall heterogeneity on the mechanism of adsorption Krypton and Argon adsorption in MCM-41 pore model
Auteur(s): Kuchta B., Llewellyn P., Denoyel R., Firlej L.
(Article) Publié:
Colloids And Surfaces A: Physicochemical And Engineering Aspects, vol. 241 p.137-142 (2004)
Résumé: Influence of the pore wall heterogeneity on the adsorption mechanism has been studied. The heterogeneity has been modeled by adsorption site distributions. Two aspects of these distributions have been analyzed: energetic and structural. It has been shown that the energy site distribution determines the low-pressure adsorption whereas the structural distribution affects the multi-layer adsorption. In the case of the adsorption of Ar atoms, one can find a distribution of adsorption sites that allows one to modify the shape of adsorption isotherms and reproduce the experimental data. In the case of Kr adsorption, we observe that the intermediate structures, between one and two layers, are not stable. (C) 2004 Elsevier B.V. All rights reserved.
Commentaires: Article 0927-7757 Sp. Iss. SI
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Melting in confined systems: Monte Carlo simulations of Kr in nano-pores of MCM-41
Auteur(s): Kuchta B., Denoyel R., Firlej L.
(Article) Publié:
Colloids And Surfaces A: Physicochemical And Engineering Aspects, vol. 241 p.143-148 (2004)
Résumé: Melting of krypton confined in 4 nm MCM-41 pore has been studied. A continuous melting, starting from the pore center, has been observed in various thermodynamic conditions: along the saturation line, at constant pressure and at constant number of atoms. The crucial role of the atom-wall interaction has been discussed, particularly its influence on an increase or a reduction of the melting temperature. (C) 2004 Elsevier B.V. All rights reserved.
Commentaires: Article 0927-7757 Sp. Iss. SI
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Helium adsorption in single wall carbon nanotubes - grand canonical Monte Carlo study
Auteur(s): Firlej L., Kuchta B.
(Article) Publié:
Colloids And Surfaces A: Physicochemical And Engineering Aspects, vol. 241 p.149-154 (2004)
Résumé: Model calculations of He adsorption at T = 4.5 K in an isolated open-ended (12,12) armchair carbon nanotube are presented. The influence of heterogeneity of the tubes wall on adsorption parameters (storage capacity, energy of adsorption and structure of the adsorbed layers) is studied, by comparing the results of grand canonical Monte Carlo (GCMC) simulations for smooth and rough wall models. When the potential used takes into account the corrugation of nanotube surface, He monolayer incommensurate with the sublying graphite sheet is observed and different metastable structures can be stabilized on adsorption and desorption. (C) 2004 Elsevier B.V. All rights reserved.
Commentaires: Article 0927-7757 Sp. Iss. SI
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Melting of krypton layers adsorbed in cylindrical pores.
Auteur(s): Kuchta B., Firlej L.
Conference: Cryocrystals (Wroclaw, PL, 2004)
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Phase transitions in layers adsorbed in cylindrical nanopores correlation with the adsorption mechanism.
Auteur(s): Firlej L., Kuchta B.
Conference: Molecular Crystals 04 (Czestochowa, Poland, FR, 2004)
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Modeling of adsorption in nanopores.
Auteur(s): Kuchta B., Firlej L., Maurin G.
Conference: Conference: Modeling and Design of Molecular Materials (Wroclaw, Poland, FR, 2004-09-16)
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Low temperature phases of rare gases adsorbed on single wall carbon nanotubes.
Auteur(s): Firlej L., Kuchta B.
Conference: Cryocrystals (Wroclaw, Poland, FR, 2004)
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