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 m2 s-l, resulted in good agreement with experiment [(6.5 1.0) X m2 s-l], 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.
Molecular Dynamics studies on zeolites. IV. Diffusion of methane in Silicalite
QUARTIERI, Simona
1990-01-01
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 m2 s-l, resulted in good agreement with experiment [(6.5 1.0) X m2 s-l], 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.File in questo prodotto:
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