Mol. dynamics simulations of silicalite, with and without sorbed methane mols., at different temps., were performed by using a simple model potential. The results for sorption energetics and diffusion of methane were satisfactory, but the structural properties of the silicalite framework and their dependence on temp. and sorbate loading were reproduced only qual. Suggestions for improvement of model potentials for zeolites are presented.

Molecular Dynamics studies on zeolites. V. Discussion of the structural changes of Silicalite.

QUARTIERI, Simona;
1991-01-01

Abstract

Mol. dynamics simulations of silicalite, with and without sorbed methane mols., at different temps., were performed by using a simple model potential. The results for sorption energetics and diffusion of methane were satisfactory, but the structural properties of the silicalite framework and their dependence on temp. and sorbate loading were reproduced only qual. Suggestions for improvement of model potentials for zeolites are presented.
1991
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/2018024
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