An MD study on the diffusion of a mixture of methane and xenon in silicalite

The diffusion tensor of a mixture of methane and xenon in silicalite is calculated using molecular dynamics methods. For a constant total number of guest molecules per unit cell the ratio methane/xenon is varied from pure methane to pure xenon in order to examine the special properties of diffusion in a mixture. The diffusion of methane is found to be slowed down to the level of xenon diffusion for high xenon quotas in the mixture, while the xenon diffusion is nearly unaffected by a high methane quota. (C) 1997 Elsevier Science B.V.