Molecular dynamics studies on zeolites. 6. Temperature dependence of diffusion of methane in silicalite

Journal Article · Wed Feb 05 23:00:00 EST 1992 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100182a084· OSTI ID:379482

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

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1. Universita di Sassari (Italy)
2. Universita di Milano (Italy); and others

The effect of the temperature on the diffusion of methane in silicalite was studied by molecular dynamics both using a model where the vibrations of the zeolite framework are taken into account and keeping the framework fixed. Methane molecules were represented by Lennard-Jones particles. The diffusion coefficients were evaluated at four different temperatures in the range 150-450 K and resulted in good agreement with experiment. The effect of the vibrating framework on the diffusive process is discussed and a detailed analysis of the behavior of methane molecules in silicalite is reported. 56 refs., 9 figs., 3 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 379482
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 3 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

03 NATURAL GAS
36 MATERIALS SCIENCE
DIFFUSION
DYNAMICS
LENNARD-JONES POTENTIAL
MATHEMATICAL MODELS
METHANE
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE 0065-0273 K
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
VIBRATIONAL STATES
ZEOLITES