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

Journal Article · Thu May 17 00:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100373a083· OSTI ID:6428529

Demontis, P; Fois, E S; Suffritti, G B ^[1]; Quartieri, S ^[2]

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1. Universita di Sassari (Italy)
2. Universita di Modena (Italy)

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.

• OSTI ID: 6428529
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:10; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKANES
CALCULATION METHODS
CHALCOGENIDES
DATA ANALYSIS
DIFFUSION
DYNAMICS
HYDROCARBONS
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MATERIALS
MATHEMATICAL MODELS
MECHANICS
METHANE
MINERALS
ORGANIC COMPOUNDS
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
SILICA
SILICON COMPOUNDS
SILICON OXIDES
ZEOLITES