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A Lattice-Gas Cellular Automaton to model diffusion in restricted geometries

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2006) A Lattice-Gas Cellular Automaton to model diffusion in restricted geometries. The Journal of Physical Chemistry. B, Vol. 110 (27), p. 13554-13559. eISSN 1520-5207. Article.

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DOI: 10.1021/jp061783z

Abstract

Topological constraints play a fundamental role in problems involving the transfer of heat, matter, or information in a discrete network. Flows in microporous media are the most common cases in which the thermodynamic and transport properties of adsorbate are strongly influenced by its interactions with the confining medium. Combining two local Monte Carlo operations and a Lattice-Gas Cellular Automaton, we constructed an equilibrium synchronous network of cells highly sensitive to the state of their neighborhood and able to capture the effects of confinement by means of few flexible local parameters and a parallel, local evolution rule. Results of an application of the model to the specific problem of geometrical restricted long-range diffusion are used to interpret the behaviors of particles in tight confinement.

Item Type:Article
ID Code:3751
Status:Published
Refereed:Yes
Uncontrolled Keywords:Lattice-Gas Cellular Automaton, diffusion, modelling, restricted geometries
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1520-5207
Deposited On:19 Apr 2010 11:52

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