Hostname: page-component-cd9895bd7-jn8rn Total loading time: 0 Render date: 2024-12-27T02:15:25.601Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays

Published online by Cambridge University Press:  15 February 2011

Roger Cracknell ,
Carolyn A Koh ,
Stephen M Thompson  and
Keith E Gubbins
Roger Cracknell
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
Carolyn A Koh
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
Stephen M Thompson
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
Keith E Gubbins
Affiliation:
Cornell University School of Chemical Engineering, Ithaca NY 14853
Get access

Abstract

We report Grand Canonical Monte Carlo (GCMC) simulation studies of the adsorption and heat of adsorption of simple inert gases in two model microporous materials: aluminophosphates (AℓPO4-5, AℓPO4-8 and VPI-5) and alumina-pillared clays. The intermolecular potentials are spherical Lennard-Jones for both the fluid-fluid and fluid-solid interactions; both structured and structureless walls are considered. For argon in VPI-5 and AℓPO4-5 we find qualitative agreement with experiment, but the predicted maximum adsorption is about 20% higher than that obtained experimentally; possible reasons for this discrepancy are discussed. For the pillared clays we find a first order phase transition below some critical pillar density. This finding seems to be in qualitative agreement with existing experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 290: Symposium N – Dynamics in Small Confining Systems , 1992 , 135
Copyright
Copyright © Materials Research Society 1993

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. Wilson, S.T., Lok, B.M., Messina, C.A., Cannon, T.R., Flannigen, E.M., J. Am. Chem. Soc. 104, 1146 (1982).Google Scholar
2. Davis, M.E., Saldiarriaga, C., Montes, C., Zeolites 9, 436 (1989).Google Scholar
3. Davis, M.E., Hathaway, P.E., Montes, C., Garces, J., Crowder, C., Nature 331, 698 (1988); M.E.Davis, C.Montes, P.E.Hathaway, J.P.Arhancet, D.L.Hasha, J.M.Garces, J. Am. Chem. Soc. 111, 3919 (1989).Google Scholar
4. Mitchell, I.V., ed., Pillared Layer Structures (Elsevier, London, 1990).Google Scholar
5. Pinnavaia, T.J., in Chemical Reactions in Organic and Inorganic Constrained Systems, edited by Seton, R. (Reidel Publishing Co., 1986), p.151.Google Scholar
6. Johnson, J.W. and Brody, J.F., Mat. Res. Soc. Symp. Proc. 111, 257 (1988).Google Scholar
7. Barrer, R.M., Pure and App. Chem. 61, 1903 (1989).Google Scholar
8. Ramsey, J.D.F. and Booth, B.O., Proc. Third Int. Conf. Fundamentals Adsorption, edited by Mersmann, A.B. and Scholl, S.E. (Engineering Foundation, New York, 1991), p. 701.Google Scholar
9. Yang, R.T. and Baksh, M.S.A., AIChE Journal 37, 679 (1991).Google Scholar
10. Bennet, J.M., Cohen, J.P., Flanigen, E.M., Pluth, J.J., Smith, J.V., ACS Symp. Ser. 218, 79 (1983).Google Scholar
11. Dessau, R.M., Schlenker, J.L., Higgins, J.B., Zeolites 10, 522 (1988).Google Scholar
12. Annen, M.J., Young, D., Davis, M.E., J. Phys. Chem. 95, 1380 (1991).Google Scholar
13. Allen, M.P. and Tildesley, D.J., Computer Simulation of Liquids (Oxford University Press, Oxford, 1987), p. 126.Google Scholar
14. Cracknell, R.F. and Gubbins, K.E., Langmuir, in press (1992).Google Scholar
15. Hirschfelder, J.O., Curtiss, C.F., Bird, R.B., Molecular Theory of Cases and Liquids (Wiley, New York, 1954), p.1110.Google Scholar
16. Kiselev, A.V., Lopatkin, A.A. and Schulga, A.A., Zeolites 5, 261 (1986).Google Scholar
17. Steele, W.A., Surface Sci. 36, 317 (1973).Google Scholar
18. Kenny, M.B. and Sing, K.S.W., unpublished data (1991).Google Scholar
19. Davis, M.E., Montes, C., Hathaway, P.E., Arhancet, J.P., Hasha, D.L., Garces, J.M., J. Amer. Chem. Soc. 111, 3919 (1989).Google Scholar
20. Miiller, U., Unger, K., Pan, D., Mersmann, A., Grillet, Y., Rouquerol, J., in Zeolites as Catalysts and Detergent Builders, edited by Karge, H.G. and Weitkamp, J. (Elsevier, Amsterdam, 1989).Google Scholar
21. Johnson, J.W., Private Communication, 1991.Google Scholar
22. Handbook, C.R.C. of Chemistry and Physics, (Lide, D.R., editor in chief), 72nd edition, C.R.C. Press, Boca Raton 1991.Google Scholar