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Molecular Dynamics Simulations for Xe Absorbed in Zeolites

Published online by Cambridge University Press:  10 February 2011

J. -H. Kantola ,
J. Vaara ,
T. T. Rantala  and
J. Jokisaari
J. -H. Kantola
Affiliation:
Dept. of Physical Sciences, University of Oulu, Oulu, Finland
J. Vaara
Affiliation:
Dept. of Physical Sciences, University of Oulu, Oulu, Finland
T. T. Rantala
Affiliation:
Dept. of Physical Sciences, University of Oulu, Oulu, Finland
J. Jokisaari
Affiliation:
Dept. of Physical Sciences, University of Oulu, Oulu, Finland
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Abstract

We have carried out molecular dynamics simulations for Xe atoms absorbed in two different zeolites, NaA and AlPO-11. The main emphasis is in the distribution of Xe in the zeolites, Xe-Xen, interactions in NaA, and structural data on Xe-zeolite cage interactions. We report single-particle and pair correlation data, along with diffusion constants of Xe at 300 K. NMR chemical shifts of Xe were estimated using ab initio parametrization.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 599
Copyright
Copyright © Materials Research Society 1996

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