Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations |
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| Authors: | J M Míguez P Gómez-Álvarez M M Piñeiro B Mendiboure |
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| Institution: | 1. Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva, Huelva, Spain;2. Departamento de Física Aplicada, Facultade de Ciencias, Universidade de Vigo, Vigo, Spain;3. UMR 5150-Laboratoire des Fluides Complexes et leurs Réservoirs, Université de Pau et des Pays de l'Adour, Pau, France |
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| Abstract: | 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 particular 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 compared 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. |
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| Keywords: | Density functional theory Monte Carlo simulation interfacial tension test-area adsorption |
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