Dynamics of exchange at gas-zeolite interfaces I: Pure component n-butane and isobutane

Journal of Physical Chemistry B

Volumn 105, Issue 24, 2001, Pages 5700-5712

  Chandross, M ^a   Webb III, E B ^a   Grest, G S ^a   Martin, M G ^a   Thompson, A P ^a   Roth, M W ^b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b TEXAS A AND M UNIVERSITY CORPUS CHRISTI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SURFACE BARRIERS;

ADSORPTION; BUTANE; COMPUTER SIMULATION; DIFFUSION; MECHANICAL PERMEABILITY; MONTE CARLO METHODS; ZEOLITES;

MOLECULAR DYNAMICS;

EID: 0035927423     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002967v     Document Type: Article

References (59)

1. Meier, W.M.; Olson, D.H. Atlas of Zeolite Structure Types; Butterworth-Heinemann: London, 1992.
2. Schuring, D.; Jansen, A.P.J.; van Santen, R.A. J. Phys. Chem. B 2000, 104, 941.
3. Webb, E.B., III, Grest, G.S.; Mondello, M. J. Phys. Chem. B 1999, 103, 4949.
4. Corma, A.; Catlow, C.R.A.; Sastre, G. J. Phys. Chem. B 1998, 102, 7085.
5. Bouyermaouen, A.; Bellemans, A. J. Chem. Phys. 1998, 108, 2170.
6. Runnebaum, R.C.; Maginn, E.J. J. Phys. Chem. B 1997, 101, 6394.
7. van Well, W.J.-M.; Cottin, X.; Smit, B.; van Hooff, J.H.-C.; van Santen, R.A. J. Phys. Chem. B 1998, 102, 3945.
8. Jobic, H.; Bee, M.; Kearley, G.J. Zeolites 1992, 146, 146.
9. Jobic, G.J.; Bee, M.; Kearley, G.J. Zeolites 1989, 9, 312.
10. Caro, J.; Bulow, M.; Schirmer, W.; Kärger, J.; Heink, W.; Pfeifer, H.; Zdanov, S.P. J. Chem. Soc., Faraday Trans. 1 1985, 81, 2541.
11. Heink, W.; Kärger, J.; Pfeifer, H.; Datema, K.-P.; Nowak, A.-K. J. Chem. Soc., Faraday Trans. 1992, 88, 3505.
12. Keipert, O.P.; Baerns, M. Chem. Eng. Science 1998, 53, 3623.
13. Chiang, A.S.; Dixon, A.G.; Ma, Y.H. Chem. Eng. Science 1984, 39, 1461.
14. th P. Int. Zeol. C. 1984, 217.
15. Allen, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Clarendon: Oxford, 1987.
16. Liang, W.; Chen, S.; Peng, S. Ind. Eng. Chem. Res. 1997, 36, 1882.
17. Reyes, S.C.; Sinfelt, J.H.; DeMartin, G.J. J. Phys. Chem. B 2000, 104, 5750.
18. Zhu, W.; van de Graaf, J.M.; van den Broeke, L.J.P.; Kapteijn, F.; Moulijn, J.A. Ind. Eng. Chem. Res. 1998, 37, 1934.
19. Maginn, E.J.; Bell, A.T.; Theodorou, D.N. J. Phys. Chem. 1995, 99, 2057.
20. Smit, B.; Maesen, T.L. Nature 1995, 374, 42.
21. Vlugt, T.J.H.; Zhu, W.; Kapteijn, F.; Moulijn, J.A.; Smit, B.; Krishna, R. J. Am. Chem. Soc. 1998, 120, 5599.
22. Macedoina, M.D.; Maginn, E.J. Mol. Phys. 1999, 96, 1375.
23. Mundy, C.J.; Siepmann, J.I.; Klein, M.L. J. Chem. Phys. 1994, 102, 3376.
24. Tuckerman, M.; Berne, B.J.; Martyna, G.J. J. Chem. Phys. 1992, 97, 1990.
25. Mondello, M.; Grest, G.S. J. Chem. Phys. 1995, 103, 7156.
26. Webb, E.B., III; Grest, G.S. Catalysis Lett. 1998, 56, 95.
27. Plimpton, S. J. Comput. Phys. 1995, 117, 1.
28. Siepmann, J.I.; Karaborni, S.; Smit, B. Nature 1993, 365, 330.
29. Smit, B.; Karaborni, S.; Siepmann, J.I. J. Chem. Phys. 1995, 102, 2126.
30. Siepmann, J.I.; Martin, M.G.; Mundy, C.J.; Klein, M.L. Mol. Phys. 1997, 90, 687.
31. Smit, B.; Karaborni, S.; Siepmann, J.I. J. Chem. Phys. 1998, 109, 352.
32. Martin, M.G.; Siepmann, J.I. J. Phys. Chem. B 1998, 102, 2569.
33. Martin, M.G.; Siepmann, J.I. J. Phys. Chem. B 1999, 103, 4508.
34. Molecular Simulations Inc., San Diego, CA.
35. June, R.L.; Bell, A.T.; Theodorou, D.N. J. Phys. Chem. 1992, 96, 1051.
36. Mooij, G.C.A.M.; Frenkel, D.; Smit, B. J. Phys. Condens. Matter 1992, 4, L255.
37. Laso, M.; de Pablo, J.J.; Suter, U.W. J. Chem. Phys. 1992, 97, 2817.
38. Siepmann, J.I. Mol. Phys. 1990, 70, 1145.
39. Siepmann, J.I.; Frenkel, D. Mol. Phys. 1992, 75, 59.
40. Frenkel, D.; Mooij, G.C.A.M.; Smit, B. J. Phys. Condens. Matter 1992, 4, 3053.
41. de Pablo, J.J.; Laso, M.; Suter, U.W. J. Chem. Phys. 1992, 96, 2395.
42. Panagiotopoulos, A.Z. Mol. Phys. 1987, 61, 813.
43. Panagiotopoulos, A.Z.; Quirke, N.; Stapleton, M.; Tildesley, D.J. Mol. Phys. 1998, 63, 527.
44. Smit, B.; de Smedt, P.; Frenkel, D. Mol. Phys. 1989, 68, 931.
45. Chandross, M.; Webb, E.B., III.; Grest, G.S., to be published.
46. Thompson, A.P.; Ford, D.P.; Heffelfinger, G.S. J. Chem. Phys. 1998, 109, 6406.
47. Sun, M.; Shah, D.B.; Xu, H.H.; Talu, O. J. Phys. Chem. B 1998, 102, 1466.
48. Käger, J.; Ruthven, D. Diffusion in Zeolites and Other Microporous Solids; Wiley: New York, 1991.
49. Millot, B.; Méthivier, A.; Jobic, H.; Moueddeb, H.; Bée, M. J. Phys. Chem. B 1999, 103, 1096.
50. Krishna, R.; van den Broeke, L.J.P. Chem. Eng. J. 1995, 57, 155.
51. Vigné-Maeder, F.; El Amrani, S.; Gélin, P. J. Catal. 1992, 134, 536.
52. Ford, D.M.; Glandt, E.D. J. Phys. Chem. 1995, 99, 11 543.
53. The true boundary between the gas region and the adsorption layer is open to interpretation, but as long as the bulk of the peaks seen in Figure 10 are included, the results should not change greatly.
54. We note that the data shown in Figure 12 are all for simulations with a Langevin thermostat. We have duplicated the simulations with a Nosé-Hoover thermostat, and find that we can still fit the distributions to a binomial, but with slightly different values of p and, thus, different mean times spent in the adsorption layer.
55. Burggraaf, A.J. J. Membr. Sci. 1999, 155, 45.
56. Maginn, E.J.; Bell, A.T.; Theodorou, D.N. J. Phys. Chem. 1993, 97, 4173.
57. Kapteijn, F.; van de Graaf, J.; Moulijn, J.A. J. Mol. Catal. 1998, 134, 201.
58. Pohl, P.I.; Heffelfinger, G.S.; Smith, D.M. Mol. Phys. 1996, 89, 1725.
59. Nitta, T.; Furukawa, S. Mol. Sim., to appear.