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2 Materials Science Poland

2 2006

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Melting transitions of monolayers adsorbed in cylindrical nanopores

100%

Firlej L. , Kuchta B.

Materials Science Poland

2006

tom Vol. 24, No. 2/2

443--451

Melting of krypton layers adsorbed in models of MCM-41 porous silica and of carbon nanotubes has been simulated using Monte Carlo methods. We have shown that the melting mechanism depends on the strength of the atom-wall interaction and on the number of layers adsorbed in the pore. Every new layer stabilizes the layers already present in the system. In the carbon nanotubes we found that adsorption of the second layer leads to a freezing of the first one at constant temperature.

Mechanism of adsorption in cylindrical nanopores. The roles of adsorbate-adsorbate interactions in stabilizing the adsorbed phase

100%

Kuchta B. , Firlej L.

Materials Science Poland

2006

tom Vol. 24, No. 2/2

432--442

Mechanism of adsorption in nanometric cylindrical pores has been analysed. Grand canonical Monte Carlo simulations were performed for two model systems: krypton and argon, adsorbed in an ideal (smooth) cylindrical silica pore of diameter 2R = 4 nm. The role of interatomic (adsorbate-adsorbate) interactions and atom-wall (adsorbate-adsorbent) forces in the mechanism of adsorption has been discussed. It has been shown that the correlation between these two energy components plays a crucial role in layering and capillary condensation transitions. The stability of different stages of adsorption has been analysed and discussed taking into consideration fluctuations of energy and number of adsorbed atoms during simulations.