Coarse-Graining of Adsorption in Microporous Materials: Relation between Occupancy Distributions and Local Partition Functions

We derive a recurrence equation that relates the effective interactions among the particles adsorbed in two adjacent cages of a microporous material to the local probability distributions of cage occupancies. We show that such a relation can be used to estimate the approximate values of local partit...

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Veröffentlicht in:	Journal of physical chemistry. C 2014-12, Vol.118 (49), p.28711-28719
Hauptverfasser:	Pazzona, Federico G, Demontis, Pierfranco, Suffritti, Giuseppe B
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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