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An Effective harmonic potential for aluminophosphate molecular sieves: application to AlPO4-5

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio and de las Pozas del Rio, Carlos (2001) An Effective harmonic potential for aluminophosphate molecular sieves: application to AlPO4-5. Microporous and Mesoporous Materials, Vol. 42 (1), p. 103-111. ISSN 1387-1811. Article.

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DOI: 10.1016/S1387-1811(00)00313-9

Abstract

In view of the simulation of the structural and vibrational behaviour of aluminophosphate molecular sieves and its long time scale influence on diffusive and reactive processes, an effective harmonic potential has been developed. The model was applied to the microporous aluminophosphate AlPO4-5. The simulated structural properties and the vibrational spectrum agree unexpectedly well with the experimental data and give suggestions for the interpretation of some features of the AlPO4-5 structure.

Item Type:Article
ID Code:3753
Status:Published
Refereed:Yes
Uncontrolled Keywords:Aluminophosphates, molecular sieves, molecular dynamics, empirical potentials, phase transitions
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Elsevier Science
ISSN:1387-1811
Deposited On:19 Apr 2010 13:36

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