Diffusion of isobutane in silicalite studied by transition path sampling

Autor(en)

Thijs J H Vlugt, Christoph Dellago, Berend Smit

Abstrakt

The diffusion process of isobutane in the zeolite silicalite has been investigated at 300 K using transition path sampling. At this temperature, isobutane is preferentially adsorbed at the intersections of silicalite. As the hopping from one intersection to another is a very infrequent event, conventional molecular dynamics techniques cannot be used to compute this hopping rate. Transition path sampling is not affected by this problem and, furthermore, does not require any preconceived notion of the transition mechanism. We use transition path sampling to compute hopping rates between stable states and to locate transition states. For isobutane, we found that not only the position but also the orientation is important in the characterization of the transition state. The Lennard-Jones size parameter σ describing the alkane-zeolite interactions has a major influence on both adsorption and diffusion of isobutane in silicalite.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Delft University of Technology, University of Amsterdam (UvA)

Journal

Journal of Chemical Physics

Band

113

Seiten

8791-8799

Anzahl der Seiten

9

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.1318771

Publikationsdatum

2000

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/25f04941-224a-4f0c-850c-e0094af76f87