Mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalite

Journal Article · Wed Feb 21 23:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100367a010· OSTI ID:6731508

Pickett, S D; Nowak, A K; Thomas, J M ^[1]; Peterson, B K; Swift, J F.P. ^[2]; den Ouden, C J.J.; Smith, B; Post, M F.M. ^[3]; Cheetham, A K ^[4]

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1. Royal Institution, London (England)
2. Univ. of Oxford (England)
3. Koninklijke/Shell-Laboratorium, Amsterdam (Netherlands)
4. Royal Institution, London (England) Univ. of Oxford (England)

Results from a molecular dynamics simulation of xenon in silicalite at 298 K and 4 atoms per unit cell ({Delta}U{sub ads} = -26.9 kJ/mol, D = 1.86 {times} 10{sup {minus}9} m{sup 2}/s) are in good agreement with the experimental value of -24.5 kJ/mol and the diffusion coefficient derived from the NMR pulsed field-gradient method (4.00 {times} 10{sup {minus}9} m{sup 2}/s). The diffusivity is predicted to be negligible at temperatures around 77 K and then increases over the investigated range to D = 3.25 {times} 10{sup {minus}9} m{sup 2}/s at 450 K, yielding an activation energy of 5.5 kJ/mol. The anisotropy of diffusion is also examined.

• OSTI ID: 6731508
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:4; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202 -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400200* -- Inorganic
Organic
& Physical Chemistry
ADSORPTION
CALCULATION METHODS
CATALYTIC EFFECTS
COMPUTERIZED SIMULATION
DATA ANALYSIS
ELEMENTS
FLUIDS
GASES
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MATERIALS
MATHEMATICAL MODELS
MINERALS
MOLECULAR MODELS
NONMETALS
RARE GASES
SIMULATION
SORPTION
XENON
ZEOLITES