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

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.