Abstract
Molecular dynamics simulation techniques have been used to study the diffusion of methane, ethane, propane and i-butane into the zeolite ZSM-5. From the trajectories, the mean-square displacements were obtained and the diffusion coefficients determined using Einstein's diffusion equation. The results, when compared to the available experimental data, indicate that the simulations can provide a realistic representation of the microscopic process of diffusion into the zeolite pores.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. E. Davies: Stud. Surf. Sci. 97, 35 (1995); Ind. Eng. Res. 30, 1675 (1991).
R. A. van Santen and O.J. Kramers: Chem. Rev. 95, 637 (1995).
S. R. Blaszkowski, M. A. C. Nascimento and R. A. van Santen: J. Phys. Chem. 98, 12938 (1994).
S. R. Blaszkowski, M. A. C. Nascimento and R. A. van Santen: J. Phys. Chem. 100, 3463 (1996).
J. O. M. A. Lins and M. A. C. Nascimento: J. Mol. Struct. (Theochem) 371, 237 (1996).
M. A. C. Nascimento: Proceedings of the 8th Brazilian Catalysis Symposium, IBP (1995), Vol. 1, p. 530.
G. J. Kramer, R. A. van Santen, C. A. Emeis and A. K. Novak: Nature 363, 529 (1993).
G. J. Kramer and R. A. van Santen: J. Am. Chem. Soc. 117, 1766 (1995).
E. M. Evleth, E. Kassab and L. R. Sierra: J. Phys. Chem. 98, 1421 (1994).
P. Demontis, E. Fois, G. B. Suffriti and S. Quartieri: J. Phys. Chem. 94, 4329 (1990).
C. R. A. Catlow, C. M. Freeman, B. Vessal, S. M. Tomlinson and M. Leslie: J. Chem. Soc. Faraday Trans. 87, 1947 (1991).
A. K. Novak, C. J. J. den Ouden, S. D. Pickett, B. Smit, A. K. Cheetan, M. F. M. Post and J. M. Thomas: J. Phys. Chem. 95, 848 (1991).
R. L. June, A. T. Bell and D. N. Theodorou: J. Phys. Chem. 94, 8232 (1990); J. Phys. Chem. 96, 1051 (1992).
E.J. Magninn, A. T. Bell and D. N. Theodorou: J. Phys. Chem. 97, 4173 (1993).
J. B. Nicholas, F. R. Trouw, J.E. Mertz, L. E. Iton and A. J. Hopfinger: J. Phys. Chem. 97, 4149 (1993).
D. Dumont and D. Bougeard: Zeolites 15, 650 (1995).
D. H. Olson, G. P. Kokotailo, S. L. Lawton and M. V. Meir: J. Phys. Chem. 85, 2238 (1981).
W. Heink, J. Karger, H. Pfeiffer, K. P. Datima and A. K. Novak: J. Chem. Soc. Faraday Trans. 88, 3505 (1992).
S. L. Mayo, B. D. Olafson and W. A. Goddard III: J. Phys. Chem. 94, 8897 (1990).
W. C. Swope, H. C. Andersen, P. H. Berens and K. Wilson: J. Phys. Chem. 98, 12938 (1994).
J. Caro, S. Hocevar, S. Kaerger and L. Riekut: Zeolites 6, 213 (1986).
J. Caro, M. Bulow, W. Schrimer, W. Kaerger, W. Heink, H. Pfeiffer and S. P. Zdanov: J. Chem. Soc. Faraday Trans. 81, 2541 (1985).
H. Jobic, M. Bée and G. J. Kearley: Zeolites 12, 146 (1992).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
de Albuquerque Lins, J.O.M., Nascimento, M.A.C. Molecular Dynamics Studies of Light Hydrocarbons Diffusion in Zeolites. Molecular Engineering 7, 309–316 (1997). https://doi.org/10.1023/A:1008279021220
Issue Date:
DOI: https://doi.org/10.1023/A:1008279021220