Effect of pore geometry on a confined hard sphere fluid

J. Alejandre, M. Lozada-Cassou, L. DegrÈVe

Resultado de la investigación: Contribución a una revistaArtículo

14 Citas (Scopus)

Resumen

The structure of a hard sphere fluid confined by model slit and cylindrical pores is investigated. Results from grand canonical Monte Carlo (GCMC) simulations and from the hypernetted chain/mean spherical approximation (HNC/MSA) equation are reported. GCMC results are compared with those from the HNC/MSA equation, and agreement is good. The effect of confinement on liquids at the same chemical potentials is that the absorption of the hard sphere fluid into the pores decreases with increasing confinement, i.e., when going from planar to cylindrical geometry or by narrowing the pores. The adsorption on the pore walls has, in general, the opposite behaviour. For high bulk concentrations and certain values of cylindrical pore diameter the concentration profile is higher at the centre of the pore than next to the pore wall. A very strong, but continuous, transition occurs in the concentration profile, as a function of the cylinder's diameter. These results could be of some interest in catalysis studies.

Idioma originalInglés
Páginas (desde-hasta)1317-1336
Número de páginas20
PublicaciónMolecular Physics
Volumen88
N.º5
DOI
EstadoPublicada - ago 1996

Huella dactilar

Catalysis
Adsorption
porosity
Fluids
Geometry
fluids
Chemical potential
geometry
Liquids
profiles
approximation
catalysis
slits
adsorption
liquids
Monte Carlo simulation
simulation

Citar esto

Alejandre, J. ; Lozada-Cassou, M. ; DegrÈVe, L. / Effect of pore geometry on a confined hard sphere fluid. En: Molecular Physics. 1996 ; Vol. 88, N.º 5. pp. 1317-1336.
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Effect of pore geometry on a confined hard sphere fluid. / Alejandre, J.; Lozada-Cassou, M.; DegrÈVe, L.

En: Molecular Physics, Vol. 88, N.º 5, 08.1996, p. 1317-1336.

Resultado de la investigación: Contribución a una revistaArtículo

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AU - DegrÈVe, L.

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