Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations
Confinement 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...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2018 |
| País: | España |
| Institución: | Universidad de Huelva (UHU) |
| Repositorio: | Arias Montano. Repositorio Institucional de la Universidad de Huelva |
| Idioma: | inglés |
| OAI Identifier: | oai:ariasmontano.uhu.es:10272/17608 |
| Acceso en línea: | http://hdl.handle.net/10272/17608 |
| Access Level: | acceso abierto |
| Palabra clave: | Density Functional Theory Density profiles Slit pores Adsorption isotherm Grand Canonical Monte Carlo Lennard-Jones Solid-fluid interface Solid-fluid interfacial tension |
| Sumario: | Confinement 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. |
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