Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
In 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 compar...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2003 |
| 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:10272/17336 |
| Acceso en línea: | http://hdl.handle.net/10272/17336 |
| Access Level: | acceso abierto |
| Palabra clave: | Adsorption Density Functional Theory Fundamental Measure Theory Cylindrical pores Adsorption isotherm Grand Canonical Monte Carlo Monte Carlo Computer simulation Molecular simulation |
| Sumario: | In 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. |
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