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

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dc.contributor.authorJiménez Blas, Felipe
dc.contributor.authorVega, Lourdes F.
dc.contributor.authorBonet Ávalos, Josep
dc.contributor.authorFigueroa-Gerstenmaier, Susana
dc.date.accessioned2020-02-04T12:29:11Z
dc.date.available2020-02-04T12:29:11Z
dc.date.issued2003
dc.description.abstractIn 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.es_ES
dc.description.centerCIQSO
dc.description.departmentCiencias Integradas
dc.description.sponsorshipThe 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
dc.identifier.citationFigueroa-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: 10.1063/1.1522393es_ES
dc.identifier.doi10.1063/1.1522393
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690 (electrónico)
dc.identifier.urihttp://hdl.handle.net/10272/17336
dc.language.isoeng
dc.publisherAIP Publishinges_ES
dc.relation.publisherversionhttps://doi.org/10.1063/1.1522393
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.accessRightsopen accesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.subject.otherAdsorptiones_ES
dc.subject.otherDensity Functional Theoryes_ES
dc.subject.otherFundamental Measure Theoryes_ES
dc.subject.otherCylindrical poreses_ES
dc.subject.otherAdsorption isothermes_ES
dc.subject.otherGrand Canonical Monte Carloes_ES
dc.subject.otherMonte Carloes_ES
dc.subject.otherComputer simulationes_ES
dc.subject.otherMolecular simulationes_ES
dc.titleApplication of the fundamental measure density functional theory to the adsorption in cylindrical poreses_ES
dc.typejournal articlees_ES
dspace.entity.typePublication
relation.isAuthorOfPublication5fbe9948-210f-4a30-a57a-3638ef025f06
relation.isAuthorOfPublication.latestForDiscovery5fbe9948-210f-4a30-a57a-3638ef025f06

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