Molecular dynamics studies on zeolites: 4. Diffusion of methane in silicalite

Demontis, Pierfranco and Fois, Ettore Silvestro and Suffritti, Giuseppe Baldovino and Quartieri, Simona (1990) Molecular dynamics studies on zeolites: 4. Diffusion of methane in silicalite. The Journal of Physical Chemistry, Vol. 94 (10), p. 4329-4334. eISSN 1541-5740. Article.

Full text not available from this repository.

DOI: 10.1021/j100373a083

Abstract

The diffusion of methane in silicalite was simulated by molecular dynamics using a simplified model but very long (0.2 ns) trajectories. The calculated diffusion coefficient, 6.58 x 10^-9 m² s^-1, resulted in good agreement with experiment [(6.5 x 1.0) x 10^-9 m² s^-1, and some details of the diffusive motion were evidenced. Structural changes induced by the sorbate and experimentally detected were also found in the simulated silicalite.

Item Type:	Article
ID Code:	3630
Status:	Published
Refereed:	Yes
Uncontrolled Keywords:	Zeolites, molecular dynamics, methane molecules, silicalite
Subjects:	Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:	001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:	American Chemical Society
eISSN:	1541-5740
Deposited On:	19 Apr 2010 18:51

I documenti depositati in UnissResearch sono protetti dalle leggi che regolano il diritto d'autore

Repository Staff Only: item control page