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Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
2003
Journal of Chemical Physics
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
doi:10.1063/1.1522393
fatcat:lmsapxgwgrgzdcvyvcssqdydqa