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Cellular Automata modeling of diffusion under confinement

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2007) Cellular Automata modeling of diffusion under confinement. Diffusion Fundamentals, Vol. 6 (13), p. 1-2. ISSN 1862-4138. Article.

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Abstract

Both thermodynamic and transport properties of molecular species are strongly influenced by the effect of confinement exerted by microporous materials such as zeolites. The nature of particle-framework interactions, along with geometric effects (size, shape, and connectivity of the pores), provides the energy landscape for the transport process and plays a major role in determining the aptitude of the diffusing species to migrate from pore to pore. Geometrical restrictions can cause a sharp separation on the time scales involved in the diffusion process: intracage motion (short times) and intercage migration (long times). Zeolites provide a three-dimensional framework (connected channels and cages with finite capacity) which, when reduced to its essential constituents, can be represented as a set of structured lattice points (cells) evolving in time according to well defined local rules: these are the basic ingredients of Cellular Automata (CA) models. With their parallel, space-time discrete nature, CA algo-rithms represent a very convenient environment in which physical systems can be modelled in a reductionistic approach, in order to cover large scales of space and time. We constructed a CA satisfying detailed balance to model intercage diffusion and equilibrium properties of particles adsorbed in a ZK4 zeolite.

Item Type:Article
ID Code:160
Status:Published
Refereed:Yes
Uncontrolled Keywords:Cellular Automata (CA), zeolite, molecular dynamics
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Diffusion-fundamentals.org
ISSN:1862-4138
Deposited On:18 Aug 2009 10:01

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