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Modelling diffusion in zeolites with cellular automata

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2008) Modelling diffusion in zeolites with cellular automata. Studies in Surface Science and Catalysis, Vol. 174 (Part 1), p. 701-704. ISSN 0167-2991. Article.

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DOI: 10.1016/S0167-2991(08)80293-5


Exploiting the analogy between the partitioned spatial structure of zeolites and the space-discrete nature of Cellular Automata (CA), we developed a probabilistic Cellular Automaton (CA) able to capture both static and transport properties of diffusing species in zeolites at a coarse-grained level. Our model uses cells to represent pores. It focuses on the sensitivity of each cell upon its instantaneous occupancy to mimic the particle-framework and particle-particle interactions of adsorbates into real zeolite pores. It makes use of local partition functions and kinetic barriers to build up a simple and fast evolution rule allowing our model to reproduce data such as adsorption isotherms, global and local distributions of occupancies inside of the zeolite pores, diffusivities, correlations in space and time, etc. from experimental and/or atomistic simulation. The local and parallel nature of our CA, together with its drastically reduced number of degrees of freedom makes it a powerful tool to enlarge the space-time scales of numerical simulations of diffusion in zeolites.

Item Type:Article
ID Code:2061
Uncontrolled Keywords:Cellular Automata, zeolites, diffusion, adsorption isotherms
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Additional Information:Paper presented at: Zeolites and related materials trends, targets and challenges: proceedings of the 4. International FEZA conference, Paris, France, 02-06 September 2008.
Deposited On:18 Aug 2009 10:06

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