A Molecular Dynamics (MD) study of natrolite, a fibrous Zeolite, was performed using an atom-atom interaction model suitable for all hydrate silicates. The structural properties of the system, deduced from distribution functions and the IR spectrum calculated by Fourier Transform of dipole moment autocorrelation function are presented and compared with experimental data

Molecular dynamics simulation of hydrate silicates. A test on natrolite

FOIS, ETTORE SILVESTRO;GAMBA, ALDO
1987-01-01

Abstract

A Molecular Dynamics (MD) study of natrolite, a fibrous Zeolite, was performed using an atom-atom interaction model suitable for all hydrate silicates. The structural properties of the system, deduced from distribution functions and the IR spectrum calculated by Fourier Transform of dipole moment autocorrelation function are presented and compared with experimental data
1987
Elsevier
0444427384
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1789738
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