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From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites: II. Static and dynamic properties

Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites: II. Static and dynamic properties. The Journal of Chemical Physics, Vol. 131 (23), p. 234704/1-11. eISSN 1089-7690. Article.

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DOI: 10.1063/1.3267636

Abstract

In this second paper we exploit our thermodynamic partitioning cellular automaton (PCA) developed in Paper I [ Pazzona et al., J. Chem. Phys. 131, 234703 (2009) ] to study interacting molecules adsorbed in microporous materials. We present a mean-field theory of the single cell model at equilibrium followed by a detailed description of the procedure we propose to calculate the chemical potential in the canonical ensemble. Finally we use our approach to simulate transport properties starting from the parameterization devised by Ayappa [ J. Chem. Phys. 111, 4736 (1999) ] to reproduce the adsorption properties of xenon in zeolite NaA. We report how the correlations included in the PCA evolution rule affect the estimated self-diffusion coefficient.

Item Type:Article
ID Code:3760
Status:Published
Refereed:Yes
Uncontrolled Keywords:Adsorbed layers, cellular automata, chemical potential, porous materials, self-diffusion, surface diffusion, thermodynamics, xenon, zeolites
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Institute of Physics
eISSN:1089-7690
Deposited On:23 Apr 2010 12:07

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