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Modeling of adsorption in nanopores

Adsorption in nonporous materials has been studied using Grand Canonical Monte Carlo simulations. We discuss three types of materials: (a) a model of cylindrical pores with smooth walls, representing MCM-41 like materials, (b) a model of cylindrical pores with regular structured walls (model of carb... Full description

Main Author: Kuchta, Bogdan
Contributors: Firlej, Lucyna | Author
Maurin, Guillaume | Author
Contained in: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods Berlin : Springer Vol. 11, No. 4/5 (2005), p. 293-300
Journal Title: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods
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Links: Volltext (dx.doi.org)
ISSN: 0948-5023
Additional Keywords: Adsorption mechanism
Atom–wall interaction
Monte Carlo simulations
Nanopores
OriginalPaper
DOI: 10.1007/s00894-005-0266-5
Language: English
Physical Description: Online-Ressource
ID (e.g. DOI, URN): 10.1007/s00894-005-0266-5
s00894-005-0266-5
PPN (Catalogue-ID): SPR020494823
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520 |a Adsorption in nonporous materials has been studied using Grand Canonical Monte Carlo simulations. We discuss three types of materials: (a) a model of cylindrical pores with smooth walls, representing MCM-41 like materials, (b) a model of cylindrical pores with regular structured walls (model of carbon nanotubes) and (c) a material with crystalline wall structure (zeolites). Typical problems related to the stability of adsorbed layers have been analyzed. We have shown that the mechanism of adsorption is strongly dependent on the structure of the pore walls. In the case of amorphous walls it may lead to metastable configurations. In nanotubes, the ordered corrugation structure of walls determines the low temperature structure of the adsorbed system. In 3D ordered porous system, such as zeolites, the mechanism of adsorption is mostly determined by characteristic sites of adsorption. Figure Adsorbed atoms and energy fluctuations at the pressure of the first layer formation of krypton atoms:(a) instantaneous numbers of adsorbed atoms (per nm2 of the pore wall) as a function of the time of simulation (Monte Carlo steps) observed in a relatively long run,(b) the bimodal distribution of the energy fluctuations is a consequence of the behavior of the systems as shown in(a). 
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