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Introducing a cellular automaton as an empirical model to study static and dynamic properties of molecules adsorbed in zeolites

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2008) Introducing a cellular automaton as an empirical model to study static and dynamic properties of molecules adsorbed in zeolites. The Journal of Physical Chemistry. B, Vol. 112 (39), p. 12444-12452. eISSN 1520-5207. Article.

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DOI: 10.1021/jp805300z

Abstract

A new lattice gas cellular automaton (LGCA) simulation approach to study static and dynamic properties of molecules adsorbed in zeolites is proposed. The motivation for the present work arises from the ongoing effort to develop efficient numerical tools where conventional approaches like molecular dynamics and Monte Carlo have been revealed as inefficient for a real extension of length and time scales in such inhomogeneous systems. Our LGCA is constituted by a constant number of interacting identical particles, distributed among a fixed number of identical cells arranged in a three-dimensional cubic network and performing a synchronous random walk at constant temperature. The main input for our model comes from data such as (i) local density dependent mean-field potentials and transition probabilities obtained from atomistic simulations that will be used as the starting point to derive adsorption and diffusion properties and (ii) thermodynamic and kinetic data obtained from experiments and/or other simulation methods. Our numerically less demanding LGCA has been tested over three different systems. The obtained results are in excellent agreement with the experimental and theoretical reported data.

Item Type:Article
ID Code:3750
Status:Published
Refereed:Yes
Uncontrolled Keywords:Lattice gas cellular automaton (LGCA), zeolites, molecular dynamics
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 Chemical Society
eISSN:1520-5207
Deposited On:19 Apr 2010 11:42

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