Molecular dynamics simulation of the diffusion of n-butane and i-butane in silicalite

被引:45
作者
Bouyermaouen, A [1 ]
Bellemans, A [1 ]
机构
[1] Free Univ Brussels, Fac Sci CP 223, B-1050 Brussels, Belgium
关键词
D O I
10.1063/1.475596
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Diffusion of the two isomers of butane in silicalite is simulated by molecular dynamics at 300 K and low loading; it appears that n-butane diffuses much more rapidly, due to its elongated trails conformation, and that the vibrations of the silicalite lattice significantly contribute to increase the diffusion coefficient. (C) 1998 American Institute of Physics.
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收藏
页码:2170 / 2172
页数:3
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