Molecular modelling of templated zeolite synthesis

Abstract

A Monte Carlo–simulated annealing (MC–SA) method has been used to predict the location and conformation adopted by template molecules within the bulk and on the growing surface of the zeolite products they form. This approach has been used to give a unique insight into several important aspects of zeolite synthesis, including structure-blocking effects. New approaches for novel synthesis work and computational strategies are identified.

References

1. E. J. P. Feijen, J. A. Markins and P. A. Jacobs, in Zeolites and Microporous Materials: State of the Art 1994, ed. J. Weitkamp, H. G. Karge and W. Hölderich, Elsevier, Amsterdam, 1994, vol. 84A, p. 4.
2. M. E. Davis and R. F. Lobo, Chem. Mater., 1992, 4, 756.
3. A. F. Cronstedt, Akad. Handl., Stockholm, 1756, 17, 20.
4. R. M. Milton, US Pat., 1959, 2 882 243.
5. L. B. McCusker, Mater. Sci. For., 1993, 133–136, 423.
6. G. D. Price, J. J. Pluth, J. V. Smith, T. Araki and J. M. Bennett, Nature (London), 1981, 292, 818.
7. H. Gies and B. Marler, Zeolites, 1992, 12, 42.
8. B. M. Lok, T. R. Cannon and C. A. Messina, Zeolites, 1983, 3, 282.
9. D. Mootz and R. Seidel, J. Inclusion. Phenom. Mol. Recognit. Chem., 1990, 8, 139.
10. D. E. W. Vaughan, in Catalysis and Adsorption in Zeolites, ed. G. Öhlmann, H. Pfeifer and R. Fricke, Elsevier, Amsterdam, 1991, p. 275.
11. O. Terasaki, T. Ohsuna, V. Alfredsson, J.-O. Bovin, D. Watanabe, S. W. Carr and M. W. Anderson, Chem. Mater., 1993, 5, 452.
12. M. W. Anderson, J. R. Agger, J. T. Thornton and N. Forsyth, Angew. Chem., 1996, 108, 1301.
13. A. Moini, K. D. Schmitt, E. W. Valyocsik and R. F. Polomski, Zeolites, 1994, 14, 504.
14. P. A. Cox, A. P. Stevens, L. Banting and A. M. Gorman, in ref. 1, vol. 84C, p. 2115.
15. D. W. Lewis, C. M. Freeman and C. R. A. Catlow, J. Phys. Chem., 1995, 99, 11201.
16. A. P. Stevens, A. M. Gorman, C. M. Freeman and P. A. Cox, J. Chem. Soc., Faraday Trans., 1996, 92, 2065.
17. T. V. Harris and S. I. Zones, in ref. 1, vol. 84A, p. 29.
18. R. E. Boyett, A. P. Stevens, M. G. Ford and P. A. Cox, Zeolites, 1996, 17, 508.
19. D. W. Lewis, D. J. Willock, C. R. A. Catlow, J. M. Thomas and G. J. Hutchings, Nature (London), 1996, 382, 1604.
20. Discover 3.1 program, MSI, San Diego, USA, 1993.
21. J. L. Casci, in ref. 1, vol. 84A, p. 133.
22. A. Iwasaki, I. Kudo and T. Sano, in Prog. Zeolite Microporous Mater., 1997, 105A, 317.
23. A. Kuperman, S. Nadimi, S. Oliver, G. A. Ozin, J. M. Gracès and M. M. Olken, Nature (London), 1993, 365, 239.
24. H. Gies and R. P. Gunawardane, Zeolites, 1987, 7, 442.
25. P. M. Dean, Molecular Foundations of Drug-Receptor Interaction, Cambridge University Press, Cambridge, 1987.
26. C. S. Brickenkamp and D. Panke, J. Chem. Phys., 1973, 58, 5284.
27. K. R. Franklin and B. M. Lowe, in Zeolites: Facts, Figures and Future, ed. P. A. Jacobs and R. A. van Santen, Elsevier, Amsterdam, 1989, p. 179.
28. S. Mintova, V. Valtchev and I. Kanev, Zeolites, 1993, 13, 102.