MOLECULAR-DYNAMICS SIMULATION OF THE DIFFUSION OF N-BUTANE AND I-BUTANE IN SILICALITE

Authors
BOUYERMAOUEN A BELLEMANS A
Citation
A. Bouyermaouen et A. Bellemans, MOLECULAR-DYNAMICS SIMULATION OF THE DIFFUSION OF N-BUTANE AND I-BUTANE IN SILICALITE, The Journal of chemical physics, 108(5), 1998, pp. 2170-2172
Citations number
8
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
108
Issue
5
Year of publication
1998
Pages
2170 - 2172
Database
ISI
SICI code
0021-9606(1998)108:5<2170:MSOTDO>2.0.ZU;2-S
Abstract
Diffusion of the two isomers of butane in silicalite is simulated by m olecular dynamics at 300 K and low loading; it appears that n-butane d iffuses much more rapidly, due to its elongated trails conformation, a nd that the vibrations of the silicalite lattice significantly contrib ute to increase the diffusion coefficient. (C) 1998 American Institute of Physics.