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

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 {times} 10{sup {minus}9} m{sup 2} s{sup {minus}1}, resulted in good agreement with experiment ((6.5 {plus minus} 1.0) {t...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of physical chemistry (1952) 1990-05, Vol.94 (10), p.4329-4334
Hauptverfasser:	Demontis, Pierfranco, Fois, Ettore S, Suffritti, Giuseppe B, Quartieri, Simona
Format:	Artikel
Sprache:	eng
Schlagworte:	400201 - Chemical & Physicochemical Properties ALKANES CALCULATION METHODS CHALCOGENIDES DATA ANALYSIS DIFFUSION DYNAMICS HYDROCARBONS INORGANIC ION EXCHANGERS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ION EXCHANGE MATERIALS MATERIALS MATHEMATICAL MODELS MECHANICS METHANE MINERALS ORGANIC COMPOUNDS OXIDE MINERALS OXIDES OXYGEN COMPOUNDS SILICA SILICON COMPOUNDS SILICON OXIDES ZEOLITES
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	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 {times} 10{sup {minus}9} m{sup 2} s{sup {minus}1}, resulted in good agreement with experiment ((6.5 {plus minus} 1.0) {times} 10{sup {minus}9} m{sup 2} s{sup {minus}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.
ISSN:	0022-3654 1541-5740
DOI:	10.1021/j100373a083