From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. II. Static and dynamic properties.
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.
Pazzona
Federico G
FG
Dipartimento di Chimica, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy.
Demontis
Pierfranco
P
Suffritti
Giuseppe B
GB