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Atom pair potential for molecular dynamics simulations of structural and dynamical properties of aluminosilicates: test on silicalite and anhydrous Na-A and Ca-A zeolites and comparison with experimental data

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Bordiga, Silvia and Buzzoni, Roberto (1995) Atom pair potential for molecular dynamics simulations of structural and dynamical properties of aluminosilicates: test on silicalite and anhydrous Na-A and Ca-A zeolites and comparison with experimental data. Journal of the Chemical Society. Faraday Transactions, Vol. 91 (3), p. 525-533. ISSN 0956-5000. Article.

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DOI: 10.1039/FT9959100525

Abstract

An empirical atom pair potential for aluminosilicates including coulombic interactions explicitly, and suitable for molecular dynamics simulations, has been tested on an aluminium-free molecular sieve (silicalite) and on the anhydrous aluminium-rich zeolite A, containing Na or Ca cations. This represents a first step towards a realistic potential that is able to reproduce the details of the structure and dynamics of aluminosilicates. The results are in reasonable agreement with experimental data, both structural (taken from the literature) and spectroscopic (most of which are new). For structures showing disordered extraframework ion distributions, point-charge models are insufficiently accurate and polarization effects should be taken into account. Previously proposed model potentials are discussed.

Item Type:Article
ID Code:2906
Status:Published
Refereed:Yes
Uncontrolled Keywords:Empirical atom pair potential, coulombic interactions, aluminosilicates dynamics
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Royal Society of Chemistry
ISSN:0956-5000
Deposited On:19 Apr 2010 17:39

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