How does benzene in NaY zeolite couple to the framework vibrations?

Journal of Physical Chemistry B

Volumn 104, Issue 37, 2000, Pages 8768-8778

  Jousse, Fabien ^a,b   Vercauteren, Daniel P ^a   Auerbach, Scott M ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BENZENE; COMPUTER SIMULATION; CRYSTAL LATTICES; DIFFUSION IN SOLIDS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; MONTE CARLO METHODS; RATE CONSTANTS;

CONSTRAINED ENERGY MINIMIZATION; CONSTRAINED MONTE CARLO SIMULATION; EQUILIBRIUM MOLECULAR DYNAMICS; NONEQUILIBRIUM MOLECULAR DYNAMICS; THERMALIZATION;

ZEOLITES;

EID: 0034257963     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9942872     Document Type: Article

References (60)

1. Kärger, J. Phys. Rev. A 1992, 45, 4173.
2. Chen, N. Y.; Degnan, T. F.; Smith, C. M. Molecular Transport and Reaction in Zeolites; VCH Publishers: New York, 1994.
3. June, R. L.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1991, 95, 8866.
4. Auerbach, S. M.; Henson, N. J.; Cheetham, A. K.; Metiu, H. I. J. Phys. Chem. 1995, 99, 10600.
5. Auerbach, S. M.; Bull, L. M.; Henson, N. J.; Metiu, H. I.; Cheetham, A. K. J. Phys. Chem. 1996, 100, 5923.
6. Jousse, F.; Leherte, L.; Vercauteren, D. P. J. Phys. Chem. B 1997, 101, 4717.
7. Jousse, F.; Auerbach, S. M.; Vercauteren, D. P. J. Phys. Chem. B 1998, 102, 6507.
8. van Tassel, P. R., Somers, S. A.; Davis, H. T.; McCormick, A. V. Chem. Eng. Sci. 1994, 49, 2979.
9. Beenakker, J. J. M.; Kuscer, I. Zeolites 1996, 17, 346.
10. Kuscer, I.; Beenakker, J. J. M. J. Stat. Physics 1997, 87, 1083.
11. Saravanan, C.; Jousse, F.; Auerbach, S. M. Phys. Rev. Lett. 1998, 80, 5754.
12. Saravanan, C.; Auerbach, S. M. J. Chem. Phys. 1998, 109, 8755.
13. Auerbach, S. M.; Metiu, H. I. J. Chem. Phys. 1996, 105, 3753.
14. Auerbach, S. M.; Metiu, H. I. J. Chem. Phys. 1997, 106, 2893.
15. Auerbach, S. M. J. Chem. Phys. 1997, 106, 7810.
16. Saravanan, C.; Auerbach, S. M. J. Chem. Phys. 1997, 107, 8120.
17. Saravanan, C.; Auerbach, S. M. J. Chem. Phys. 1997, 107, 8132.
18. Saravanan, C.; Jousse, F.; Auerbach, S. M. J. Chem. Phys. 1998, 108, 2162.
19. Blöchl, P. E.; van de Walle, C. G.; Pantelides, S. T. Phys. Rev. Lett. 1990, 64, 1401.
20. Barthomeuf, D.; Ha, B.-H. J. Chem. Soc., Faraday Trans. 1 1973, 12, 2147.
21. Barthomeuf, D.; Ha, B.-H. J. Chem. Soc., Faraday Trans. 1 1973, 12, 2158.
22. Datka, J. J. Chem. Soc., Faraday Trans. 1 1981, 77, 511.
23. Fitch, A. N.; Jobic, H.; Renouprez, A. J. Phys. Chem. 1986, 90, 1311.
24. Burmeister, R.; Schwarz, H.; Boddenberg, B. Ber. Bunsen-Ges. Phys. Chem. 1989, 93, 1309.
25. Liu, S.-B.; Ma, L.-J.; Lin, M.-W.; Wu, J.-F.; Chen, T.-L. J. Phys. Chem. 1992, 96, 8120.
26. Pearson, J. G.; Chmelka, B. F.; Shykind, D. N.; Pines, A. J. Phys. Chem. 1992, 96, 8517.
27. Su, B.-L. In Zeolites: A Refined Tool for Designing Catalytic Sites; Bonneviot, L., Kaliaguine, S., Eds.; Elsevier: Amsterdam, 1995; pp 303-310.
28. Su, B.-L. J. Chem. Soc., Faraday Trans. 1997, 93, 1449.
29. Sousa-Gonçalves, J. A.; Portsmouth, R. L.; Alexander, P.; Gladden, L. F. J. Phys. Chem. 1995, 99, 3317.
30. Su, B.-L.; Barthomeuf, D. J. Catal. 1993, 139, 81.
31. Demontis, P.; Yashonath, S.; Klein, M. L. J. Phys. Chem. 1989, 93, 5016.
32. Uytterhoeven, L.; Dompas, D.; Mortier, W. J. J. Chem. Soc., Faraday Trans. 1992, 88, 2753.
33. O'Malley, P. J.; Braithwaite, C. J. Zeolites 1995, 15, 198.
34. Jousse, F.; Auerbach, S. M. J. Chem. Phys. 1997, 107, 9629.
35. Klein, H.; Fuess, H.; Schrimpf, G. J. Phys. Chem. 1996, 100, 11101.
36. Mosell, T.; Schrimpf, G.; Brickmann, J. J. Phys. Chem. B 1997, 101, 9476.
37. Mosell, T.; Schrimpf, G.; Brickmann, J. J. Phys. Chem. B 1997, 101, 9485.
38. Vitale, G.; Mellot, C. F.; Bull, L. M.; Cheetham, A. K. J. Phys. Chem. B 1997, 101, 4559.
39. Vitale, G.; Bull, L. M.; Powell. B. M.; Cheetham, A. K. J. Chem. Soc., Chem. Commun. 1995, 22, 2253.
40. Su, B.-L.; Manoli, J.-M.; Potvin, C.; Barthomeuf, D. J. Chem. Soc., Faraday Trans. 1993, 89, 857.
41. Bull, L. M.; Cheetham, A. K.; Powell, B. M.; Ripmeester, J. A.; Ratcliffe, C. I. J. Am. Chem. Soc. 1995, 117, 4328.
42. Kahn, R.; Mouche, E.; Cohen de Lara, E. J. Chem. Soc., Faraday Trans. 1990, 86, 1905.
43. Demontis, P.; Fois, E. S.; Suffritti, G. B.; Quartieri, S. J. Phys. Chem. 1990, 94, 4329.
44. Smirnov, K. S. Chem. Phys. Lett. 1994, 229, 250.
45. Fritzsche, S.; Wolfsberg, M.; Haberlandt, R.; Demontis, P.; Suffritti, G. P.; Tilocca, A. Chem. Phys. Lett. 1998, 296, 253.
46. Bouyermaouen, A.; Bellemans, A. J. Chem. Phys. 1998, 108, 2170.
47. Demontis, P.; Suffritti, G. B. Chem. Rev. 1997, 97, 2845.
48. Dobbs, K. D.; Doren, D. J. J. Chem. Phys. 1992, 97, 3722.
49. Jacobsen, J.; Jacobsen, K. W.; Sethna, J. P. Phys. Rev. Lett. 1997, 79, 2843.
50. Linderoth, T. R.; Horch, S.; Lægsgaard, E.; Stensgaard, I.; Besenbacher, F. Phys. Rev. Lett. 1997, 78, 4978.
51. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon Press: Oxford, 1987.
52. Voter, A. F.; Doll, J. D. J. Chem. Phys. 1985, 82, 80.
53. Chandler, D. J. Chem. Phys. 1978, 68, 2959.
54. Voter, A. F. J. Chem. Phys. 1984, 80, 1890.
55. Krause, K.; Geidel, E.; Kindler, J.; Förster, H.; Smirnov, K. S. Vib. Spectrosc. 1996, 12, 45.
56. Jobic, H.; Fitch, A. N. In Studies in Surface Science and Catalysis; Chon, H., Ihm, S.-K., Uh, Y. S., Eds.; Vol. 105, pp 559-566, 1997.
57. Schrimpf, G.; Schlenkrich, M.; Brickmann, J.; Bopp, P. J. Phys. Chem. 1992, 96, 7404.
58. Chandler, D. Introduction to Modern Statistical Mechanics; Oxford University Press: New York, 1987.
59. Frenkel, D.; Smit, B. Understanding Molecular Simulations; Academic Press: San Diego, 1996.
60. Henson, N. J.; Auerbach, S. M. DIZZY Computational Chemistry Program; 1994-1998.