Jiménez Blas, FelipeVega, Lourdes F.Bonet Ávalos, JosepFigueroa-Gerstenmaier, Susana2020-02-042020-02-042003Figueroa-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: 10.1063/1.15223930021-96061089-7690 (electrónico)http://hdl.handle.net/10272/17336In 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.engAtribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/AdsorptionDensity Functional TheoryFundamental Measure TheoryCylindrical poresAdsorption isothermGrand Canonical Monte CarloMonte CarloComputer simulationMolecular simulationjournal article10.1063/1.1522393open access