Diffusion of benzene and propylene in MCM-22 zeolite. A molecular dynamics study

Journal of Physical Chemistry B

Volumn 103, Issue 25, 1999, Pages 5187-5196

  Sastre, German ^a   Catlow, C Richard A ^b   Corma, Avelino ^a  

^a CSIC   (Spain)

^b DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; COMPUTER SIMULATION; DIFFUSION IN SOLIDS; MOLECULAR DYNAMICS; PROPYLENE; SYNTHESIS (CHEMICAL); THERMAL EFFECTS;

CUMENE SYNTHESIS;

ZEOLITES;

EID: 0032656078     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984776m     Document Type: Article

References (40)

1. Pujado, P. R.; Salazar, J. R.; Berger, C. V. Hydrocarbon Process. 1976, 55, 91.
2. Miki, H. U.S. Patent, 4347393, 1982.
3. Jones, E. K.; Dettner, D. D. U.S. Patent, 2860, 1958.
4. Wood, A. Chem. Week 1994, August 17, 34.
5. Kaeding, W. W.; Holland, R. E. J. Catal. 1988, 19, 212.
6. Chen, J. Presented at Worldwide Solid Acid Process Conference, Houston, TX, November 14-16, 1993.
7. Medina-Valtierra, J.; Zaldivar, O.; Sanchez, M. A.; Montoya, J. A.; Navarrete, J.; de los Reyes, J. A. Appl. Catal. A 1998, 166, 387.
8. Chandavar, K. H.; Hedge, S. G.; Kulkarni, S. B.; Ratnasamy, P. J. Chem. Technol. Biotechnol. 1984, 34A, 165.
9. Ivanova, I. I.; Brunel, D.; Naay, J. B.; Daelen, G.; Derouane, E. G. Stud. Surf. Sci. Catal. 1993, 78, 587.
10. Wichterlova, B.; Cejka, J. J. Catal. 1994, 136, 523.
11. Cejka, J.; Kapustin, G. A.; Wichterlova, B. Appl. Catal. A 1994, 108, 187.
12. Wichterlova, B.; Cejka, J.; Zilkova, N. Microporous Mater. 1996, 6, 405.
13. Geatti, A.; Lenarda, M.; Storaro, L.; Ganzerla, R.; Perissinotto, M. J. Mol. Catal. A 1997, 121, 111.
14. Bellusi, G.; Pazzuconi, G.; Perego, C.; Girotti, G.; Terzoni, G. J. Catal. 1995, 157, 227.
15. Leonowicz, M. E.; Lawton, J. A.; Lawton, S. L.; Rubin, M. K. Science 1994, 264, 1910.
16. Perego, C.; Amarilli, S.; Millini, R.; Bellusi, G.; Girotti, G.; Terzoni, G. Microporous Mater. 1996, 6, 395.
17. Camblor, M. A.; Corell, C.; Corma, A.; Diaz-Cabañas, M. J.; Nicopoulos, S.; Gonzalez-Calbet, J. M.; Vallet-Regi, M. Chem. Mater. 1996, 8, 2415.
18. Sastre, G.; Raj, N.; Catlow, C. R. A.; Roque-Malherbe, R.; Corma, A. J. Phys. Chem. B 1998, 102, 3198.
19. Corma, A.; Catlow, C. R. A.; Sastre, G. J. Phys. Chem. B 1998, 102, 7085.
20. Sastre, G.; Corma, A.; Catlow, C. R. A. Top. Catal., in press.
21. Verlet, L. Phys. Rev. 1967, 159, 98.
22. Shannon, D. F. Math. Comput. 1970, 24, 647.
23. Gale, J. D. J. Chem. Soc., Faraday Trans. 1997, 93, 629.
24. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
25. Deem, M. W.; Newsam, J. M.; Creighton, J. A. J. Am. Chem. Soc. 1992, 114, 7198.
26. Dementos, P.; Fois, E. S.; Suffriti, G. B.; Quartieri, S. J. Phys. Chem. 1990, 94, 4329.
27. Yashonat, S.; Thomas, J. M.; Nowak, A. K.; Cheetham, A. K. Nature 1988, 331, 601.
28. Schrimpf, G.; Schlenkrich, M.; Brickmann, J.; Bopp, P. J. Phys. Chem. 1992, 96, 7404.
29. Smith, W.; Forester, T. R. J. Mol. Graphics 1996, 14, 136.
30. Allen, M. P.; Tildesley, D. Molecular Simulation of Liquids; Oxford University Press: Oxford, U.K., 1980.
31. Catlow, C. R. A.; Freeman, C. M.; Vessal, B.; Tomlinson, S. M.; Leslie, M. J. Chem. Soc., Faraday Trans. 1991, 87, 1947.
32. Oie, T.; Maggiora, T. M.; Christoffersen, R. E.; Duchamp, D. J. Int. J. Quantum Chem., Quantum Biol. Symp. 1981, 8, 1.
33. Klein, H.; Fuess, H.; Schrimpf, G. J. Phys. Chem. 1996, 100, 11101.
34. Nicholas, J. B.; Trouw, F. R.; Mertz, J. E.; Iton, L. E.; Hopfinger, A. J. J. Phys. Chem. 1993, 97, 4149.
35. Hernandez, E. Ph.D. Thesis, University College, London, 1993.
36. Auerbach, S. M.; Henson, N. J.; Cheetham, A. K.; Metiu, H. I. J. Phys. Chem. 1995, 99, 10600.
37. Meier, W. M.; Olson, D. H.; Baerlocher, Ch. Atlas of Zeolite Structure Types, 4th ed.; Elsevier: Amsterdam, 1996.
38. Roque-Malherbe, R.; Wendelbo, R.; Mifsud, A.; Corma, A. J. Phys. Chem. 1995, 99, 14064.
39. Corma, A. Microporous Mesoporous Mater. 1998, 21, 487.
40. Discover, Molecular Simulations Inc., 1998.