Effective interactions in multisite cells for adsorption in microporous materials.
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.
Demontis
Pierfranco
P
Dipartimento di Chimica, Università degli Studi di Sassari, and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy. demontis@uniss.it
Pazzona
Federico G
FG
Suffritti
Giuseppe B
GB