Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2009) Effective interactions in multisite cells for adsorption in microporous materials. The Journal of Chemical Physics, Vol. 130 (16), p. 164701/1-10. eISSN 1089-7690. Article.
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Local, discrete models of self-interacting multisite adsorption cells have been shown to be able to provide a coarse-grained representation of equilibrium properties of small molecules adsorbed in nanoporous materials at the mesoscopic scale. In the present work we show how the essential statistical properties of a host cell of structured sites with multiple adsorption energies and particle-particle interactions (that is the partition function, the average energy, and the average number of guests close to the windows connecting the cell to its surroundings) can be reproduced by a less-structured cell with two occupancy-dependent adsorption energy levels.
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