Hostname: page-component-848d4c4894-wg55d Total loading time: 0 Render date: 2024-06-10T07:02:19.244Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Barrie, P.J. and Klinowski, J.K., Progr. NMR Spectr. 24, 91 (1992).Google Scholar
2. Jokisaari, J., Progr. NMR Spectr. 26, 1 (1994).Google Scholar
3. Jameson, C.J. et al., J. Chem. Phys. 96, 1676 (1992).Google Scholar
4. Jameson, C.J. et al., J. Chem. Phys. 100, 5965 (1994); 100, 5977 (1994).Google Scholar
5. Vaara, J., Rantala, T. T., Kantola, J.-H. and Jokisaari, J., to be published.Google Scholar
6. Pluth, J.J. and Smith, J.V., J. Am. Chem. Soc. 102, 4704 (1980).Google Scholar
7. Bennet, J.M., Richardson, J.W., Jr, Pluth, J.J. and Smith, J.V., Zeolites 7, 160 (1987).Google Scholar
8. Nosé, S., J. Chem. Phys. 81, 511 (1984); W.H. Hoover, Phys. Rev. A 31, 1695 (1985).Google Scholar
9. Cerius2, Molecular Simulations Inc., Burlington, MA, (1994).Google Scholar
10. Burchart, E. de Vos, Ph.D. Thesis, Technische Universiteit Delft (1992).Google Scholar
11. Rappé, A.K. et al., J. Am. Chem. Soc. 114, 10024 (1992).Google Scholar
12. Kiselev, A.V. and Du, P.Q., J. Chem. Soc. Faraday Trans. 2 77, 1 (1981); A.G. Bezus, A.V. Kiselev, A.A. Lopatkin and P.Q. Du, 74, 367 (1978).Google Scholar
13. Karasawa, N. and Goddard, W.A. III, J. Phys. Chem. 93, 7320 (1989).Google Scholar
14. Lounila, J., Vaara, J., Seydoux, R., Jokisaari, J. and Diehl, P., to be published.Google Scholar
15. Freitag, A., Wiillen, Ch. van and Staemmler, V., Chem. Phys. 192, 267 (1995).Google Scholar
16. Kantola, J.-H., Vaara, J., Rantala, T.T. and Jokisaari, J., to be published.Google Scholar
17. Ripmeester, J.A. and Ratcliffe, C.I., J. Phys. Chem. 99, 619 (1995).Google Scholar