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dc.contributor.authorMíguez Díaz, José Manuel
dc.contributor.authorGómez Álvarez, Paula
dc.contributor.authorMartínez Piñeiro, Manuel
dc.contributor.authorMendiboure, Bruno
dc.contributor.authorJiménez Blas, Felipe
dc.identifier.citationMíguez, J. M., Gómez-Álvarez, P., Piñeiro, M. M., Mendiboure, B., Blas, F. J.: "Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations", Molecular Physics Vol. 116, págs. 3417-3424, (2018). DOI: 10.1080/00268976.2018.1506173es_ES
dc.identifier.issn1362-3028 (electrónico)
dc.description.abstractConfinement of fluids in porous media leads to the presence of solid–fluid (SF) interfaces that play a key role in many different fields. The experimental characterisation of SF interfacial properties, in par- ticular the surface tension, is challenging or not accessible. In this work, we apply mean-field density functional theory (DFT) to determine the surface tension and also density profile of a Lennard-Jones fluid in slit-shaped pores for realistic amounts of adsorbed molecules. We consider the pore walls to interact with fluid molecules through the well-known 10-4-3 Steele potential. The results are com- pared with those obtained from Monte Carlo simulations in the Grand Canonical Ensemble (GCMC) using the test-area method. We analyse the effect on the adsorption and interfacial phenomena of volume and energy factors, in particular, the pore diameter and the ratio between SF and fluid–fluid dispersive energy parameters, respectively. Results from DFT and GCMC simulations were found to be comparable, which points to their reliability.es_ES
dc.description.sponsorshipThe authors would like to acknowledge helpful discussions with A. I. Moreno-Ventas Bravo. We also acknowledge Centro de Supercomputación de Galicia (CESGA, Santiago de Compostela, Spain) and MCIA (Mésocentre de Calcul Intensif Aquitain) of the Universités de Bordeaux and Pau et Pays de l’Adour (France), for providing access to computing facilities.
dc.publisherTaylor and Francises_ES
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.subject.otherDensity Functional Theoryes_ES
dc.subject.otherDensity profileses_ES
dc.subject.otherSlit poreses_ES
dc.subject.otherAdsorption isothermes_ES
dc.subject.otherGrand Canonical Monte Carloes_ES
dc.subject.otherSolid-fluid interfacees_ES
dc.subject.otherSolid-fluid interfacial tensiones_ES
dc.titleAdsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulationses_ES

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