A simple model potential in two forms (harmonic and anharmonic) is proposed to be usecI in molecular dynamics simulations of silicate frameworks. This model is applied to the calculation of structural and vibrational properties of anhydrous natrolite, and the results are compared to experimental data. Despite their crudeness, the proposed models succeed in representing satisfactorily the main features of the silicate framework structure and dynamics.
Molecular dynamics studies on zeolites. II: A simple model for silicates applied to anhydrous natrolite
QUARTIERI, Simona;
1987-01-01
Abstract
A simple model potential in two forms (harmonic and anharmonic) is proposed to be usecI in molecular dynamics simulations of silicate frameworks. This model is applied to the calculation of structural and vibrational properties of anhydrous natrolite, and the results are compared to experimental data. Despite their crudeness, the proposed models succeed in representing satisfactorily the main features of the silicate framework structure and dynamics.File in questo prodotto:
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