Application of the fundamental measure density functional theory to the adsorption in cylindrical pores

Susana Figueroa-Gerstenmaier, Felipe J. Blas, Josep Bonet Avalos, Lourdes F. Vega

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

The ability of the FMT due to Kierlik and Rosinberg in predicting adsorption isotherms as well as density profiles in cylindrical pores is analyzed by comparison with data obtained from grand canonical Monte Carlo (GCMC) using the same molecular model. A comparison of FMT for cylindrical pores with GCMC simulations has shown a very good agreement for the range of pore sizes studied, confirming the ability of the theory in the description of nearly one-dimensional confined systems. The results indicate that a layering behavior takes place in the smallest cylindrical pore considered, H=3.2σ, while the adsorption in a planar pore of the same size needs a much higher chemical potential to achieve a significant adsorption.

Original languageBritish English
Pages (from-to)830-842
Number of pages13
JournalJournal of Chemical Physics
Volume118
Issue number2
DOIs
StatePublished - 8 Jan 2003

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