RT Journal Article
T1 Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
A1 Jiménez Blas, Felipe
A1 Vega, Lourdes F.
A1 Bonet Ávalos, Josep
A1 Figueroa-Gerstenmaier, Susana
AB In this work we have implemented the fundamental-measure density functional theory due to Kierlik and Rosinberg to describe the adsorption of Lennard-Jones molecules in cylindrical pores. The accuracy of the theory in predicting adsorption isotherms and particle density profiles is checked by comparison with grand canonical Monte Carlo simulations for a wide range of pore sizes, showing very good agreement in all cases. In addition, the theory has been applied to the adsorption in slitlike pores to study the influence of the pore geometry on this property. The results indicate that the confinement of the cylindrical geometry introduces significant differences in the shape of the adsorption isotherms and density profiles. These differences are relevant for the characterization of porous materials.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2003
FD 2003
LK http://hdl.handle.net/10272/17336
UL http://hdl.handle.net/10272/17336
LA eng
NO Figueroa-Gerstenmaier, Susana, Blas, F. J., Bonet Ávalos, Josep, Vega, Lourdes F., "Application of the fundamental measure density functional theory to the adsorption in cylindrical pores", Journal of Chemical Physics. Vol. 118, n. 2, págs. 830-842, (2002). DOI: 10.1063/1.1522393
NO The authors thank Lev D. Gelb and Keith E. Gubbins for useful discussions. Alexander V. Neimark, Peter I. Ravikovitch, and Aleksey Vishnyakov are gratefully acknowledged for providing data for Fig. 10. This work was supported by the Spanish Government Ministerio de Ciencia y Tecnología (Grant Nos. PPQ2000-2888-E, PPQ2001-0671) and by URV (Project No. 2000PIR-21). S.F-G. thanks URV (Spain) and CONACyT (Me ́xico) for financial support. F.J.B. thanks the Universidad de Huelva and the Junta de Andalucía for financial support
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026