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Fractional diffusion interpretation of simulated single-file systems in microporous materials

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2006) Fractional diffusion interpretation of simulated single-file systems in microporous materials. Physical Review. E, Vol. 74 (5), p. 051112/1-13. eISSN 1550-2376. Article.

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DOI: 10.1103/PhysRevE.74.051112

Abstract

The single-file diffusion of water in the straight channels of two different crystalline microporous aluminosilicates (zeolites bikitaite and Li-ABW) was studied by comparing the results of molecular dynamics computer simulations with the predictions of anomalous diffusion theory modeled by using fractional diffusion equations. At high coverage, the agreement is reasonably good, in particular for sufficiently large displacements and sufficiently long times. At low coverage, interesting phenomena appear in the simulation results, such as multimodal propagators, which could be interpreted on the basis of fractional Fokker-Planck equations. The results are discussed also in view of different theories that have been proposed to model the single-file diffusion process.

Item Type:Article
ID Code:340
Status:Published
Refereed:Yes
Uncontrolled Keywords:Zeolites, single-file diffusion process, Fokker-Planck equations, multimodal propagators
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:The American Physical Society
eISSN:1550-2376
Publisher Policy:Depositato in conformità con la politica di copyright dell'Editore
Deposited On:18 Aug 2009 10:02

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