The adsorption of argon and nitrogen in silicalite-1 zeolite: A grand canonical Monte-Carlo study

Molecular Simulation

Volumn 17, Issue 4-6, 1996, Pages 255-288

  Douguet, Dominique ^a   Pellenq, Roland J M ^a,c   Boutin, Anne ^a   Fuchs, Alain H ^a   Nicholson, David ^b  

^a UNIVERSITÉ PARIS SUD   (France)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c Centre National de la Recherche Scientifique   (France)

Author keywords

Argon; Grand Canonical Monte Carlo; Nitrogen; Silicalite

Indexed keywords

EID: 0000700470     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029608024112     Document Type: Article

References (58)

1. Gregg, S. J. and Sing, K. S. W. (1967) in "Adsorption and Porosity", Academic Press.
2. Evans, R. and Tarazona, P. (1984) "Theory of condensation in narrow capillaries", Phys. Lett. Rev., 52, 847.
3. Kierlick, E., Rosinberg, M. L. (1990) "Free-energy density functional for the inhomogeneous hard sphere fluid, application to interfacial adsorption", Phys. Rev. A, 42, 3382.
4. Ruthowsky, J., Zukal, A., Franke, O. and Shulz-Ekloff, G. (1994) "Adsorption on MCM-41 mesoporous molecular sieves", J. Chem Soc. Faraday Trans., 90, 2821.
5. Balbuena, P. B. and Gubbins, K. E. (1994) "The effect of the pore geometry on adsorption behaviour", in "Characterization of Porous Solids III", J. Rouquerol, F. Rodriguez-Reinoso, Sing, K. S. W. and Unger, K. K. eds., Studies in Surface Science and Catalysis, Elsevier, 87, 41.
6. Mitchell, M. C., Mc Cormick, A. V. and Davis, H. T. (1995) "Prediction of adsorption of xenon in zeolite NaA with molecular density functional theory", Z. Phys. B, 97, 353.
7. Nicholson, D. and Parsonage, N. G. (1982) in "Computer Simulation and the Statistical Mechanics of Adsorption", Academic Press, New York.
8. van Koningsveld, H., Trunistra, F., van Bekkum, H. and Jansen, J. C. (1989) "The location of p-xylene in a single crystal of zeolite H-ZSM-5 with a new sorbate-induced orthorhombic framework symmetry", Acta Crystal., B45, 423.
9. Maglara, E., Pullen, A., Sullivan, D. and Conner, W. C. (1994) "Characterization of microporous solids by adsorption: measurement of high resolution adsorption isotherms", Langmuir, 10, 4167.
10. Reichert, H., Muller, U., Unger, K. K., Grillet, Y., Rouquerol, F., Rouquerol, J. and Coulomb, J. P. (1991) "Sorption of argon and nitrogen on network types of zeolites and aluminophosphates", Characterization of Porous Solids II, F. Reinoso et al., eds., Studies in Surface Science and Catalysis, Elsevier, 62, 535.
11. Muller, U., Reichert, H., Robens, E., Unger, K. K., Grillet, Y., Rouquerol, F., Rouquerol, J., Dongfeng Pan, A. and Mersmann, A. (1989) "High resolution sorption studies of argon and nitrogen on large crystal of microporous zeolite ZMS-5", Fresenius Z. Anal. Chem., 333, 433.
12. Sing, K. S. W. and Unger, K. K. (1993) "Nitrogen adsorption by silicalite and ZSM-5", Chem. and Ind., 165.
13. Hathaway, P. E. and Davis, M. E. (1990) "High resolution quasi-equilibrium sorption studies of molecular sieves", Catalysis Letters, 5, 333.
14. Webb, S. W. and Conner, W. C. (1991) "Sorption of gases on microporous solids: pore size characterization by gas adsorption", in Characterization of Porous Solids II, Reinoso, F. et al., eds., Studies in Surface Science and Catalysis, Elsevier, 62, 535.
15. Borghard, W. S., Reichman, P. T. and Sheppard, E. W. (1993) "Argon sorption in ZSM-5", J. of Catalysis, 139, 19.
16. Saito, A. and Foley, H. C. (1995) "High resolution nitrogen and argon adsorption on ZSM-5 zeolites: effects of cation exchange and Si/Al ratio", Microp. Mat., 3, 543.
17. Llewellyn, P. L., Coulomb, J. P., Grillet, Y., Patarin, J., Lauter, H., Reichert, H. and Rouquerol, J. (1993) "Adsorption by MFI-type zeolites examined by isothermal microcalorimetry and neutron diffraction, part 1; argon, krypton and methane", Langmuir, 19, 1846.
18. Coulomb, J. P. and Tosi-Pellenq, N. (1993) private communication.
19. Llewellyn, P. L., Coulomb, J. P., Grillet, Y., Patarin, J., Andre, G. and Rouquerol, J., "Adsorption by MFI-type zeolites examine by isothermal microcalorimetry and neutron diffraction, part 2: nitrogen and carbon monoxide", Langmuir, 19, 1852.
20. 15N NMR study of nitrogen physisorption and condensation in microporous solids", J. Chem. Soc. Faraday Trans., 89, 833.
21. 15N NMR for the understanding of nitrogen physisorption", Rouquerol, J., Reinoso-Reinoso, F., Sing, K. S. W. and Unger eds, K. K. (1994) Studies in Surface Science and Catalysis, Elsevier, 87, 41.
22. Buckingham, A. D. (1967) "Permanent and induced molecular moments and long range intermolecular forces" Adv. Chem. Phys., 12, 107.
23. White, J. C. and Hess, A. C. (1993) "Periodic Hartree-Fock study of siliceous mordenite", J. Phys. Chem., 97, 6398.
24. 2 intermolecular surface", Mol. Phys., 58, 651.
25. 2", J. Chem. Phys., 72, 6107.
26. 2 on graphite", Phys. Rev. B, 36, 3400.
27. Tildesley, D. and Allen, M. P. (1987) in "Computer Simulation of Liquids", Clarendon Press.
28. Maitland, G. C., Rigby, M., Smith, E. B. and Wakeham, N. A. (1981) in "Intermolecular Forces", Clarendon Press.
29. Pellenq, R. J-M. and Nicholson, D. (1994) "Intermolecular potential function for the physical adsorption of rare gases in silicalite", J. Phys. Chem., 98, 13339.
30. Nicholson, D., Boutin, A. and Pellenq, R. J-M. "Intermolecular potential functions for adsorption in zeolites: state of the art and effective models", Mol. Sim., this issue.
31. Claverie, P. (1978) in "Intermolecular interactions, from diatomics to biopolymers", Pullman ed, B. Wiley.
32. Stone, A. J. and Tong, C. S. (1995) "Anisotropic repulsion", J. Comp. Chem., 15, 1377.
33. Böhm, H. J. and Ahlrichs, R. (1982) "A study of short range repulsions", J. Chem. Phys., 77, 2028.
34. Tang, K. T. and Toennies, J. P. (1984) "An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients". J. Chem. Phys., 80, 3726.
35. Pellenq, R. J-M. and Nicholson, D. (1995) "Grand ensemble Monte-Carlo simulation of simple molecules adsorbed in silicalite-1" Langmuir, 11, 1626.
36. 2 in silicalite-1", Gas Sep. and Purif., 5, 67.
37. 4-5", Chem. Phys. Letters, 219, 484.
38. 4-5", J. Phys. Chem. in press.
39. Pellenq, R. J- M., Tavitian, B. and Espinat, D., Fuchs, A. H. (1996) "Grand Monte-Carlo simulations of adsorption of polar and non-polar molecules in NaY zeolite", in press Langmuir. Pellenq, R. J- M., Fuchs, A. H. Institut Français du Pétrole, internal report, (1995).
40. Fernandez-Alonso, F., Pellenq, R. J-M. and Nicholson, D. (1995) "The role of three-body interaction in the adsorption of argon in silicalite-1", Mol. Phys, 86, 1021.
41. Alejandre, J., Tildesley, D. J. and Chapela, G. A. "Molecular dynamics simulation of the orthobaric densities and surface tension of water (1995)", J. Chem. Phys., 102, 4574 and references therein.
42. Jedlovszky, P. and Palinkas, G. (1994) "Monte-Carlo simulation of liquid acetone with a polarizable molecular model", Mol. Phys., 84, 217.
43. Freeman, N. (1994) PhD thesis, University of London, Imperial College.
44. Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H. and Teller, E. (1953) "Equation of state calculations on fast computing machines", J. Chem. Phys., 21, 1087.
45. Tosi-Pellenq, N. J. M. (1994) PhD thesis, Université de Provence (Marseille).
46. Watanabe, K. Austin, N. and Stapleton, M. R. (1995) "Investigation of the air separation properties of zeolites types A, X, and Y by Monte Carlo simulations", Mol.Sim., 15, 197.
47. Fyfe, C. A., Kennedy, G. J., De Schutter, C. T. and Kokotailo, G. T. (1984) "Sorbate-induced structural changes in ZSM-5 (silicalite)", J. Chem. Soc. Chem. Commun., 541.
48. Dongfeng Pan Mersmann, A. B. (1991) "Methods for incorporating adsorbent activity into zeolitic adsorption isotherms", Gas Sep. Purif., 5, 210 (1991). Dongfeng Pan, Mersmann, A. B. "How can an adsorption system show phase transition", Characterization of Porous Solids II, F. Reinoso et al. eds., Studies in Surface Science and Catalysis, Elsevier, 62, (1991).
49. Dongfeng Pan Mersmann, A. B. (1991) "Methods for incorporating adsorbent activity into zeolitic adsorption isotherms", Gas Sep. Purif., 5, 210 (1991). Dongfeng Pan, Mersmann, A. B. "How can an adsorption system show phase transition", Characterization of Porous Solids II, F. Reinoso et al. eds., Studies in Surface Science and Catalysis, Elsevier, 62, (1991).
50. Muller, A. J. and Conner, W. C. (1993) "Cyclohexane in ZSM-5. FTIR and X-ray studies", J. Phys. Chem., 97, 1451.
51. 4-18", J. Phys. Chem., 97, 12042.
52. Golden, T. C. and Sircar, S. (1994) "Gas adsorption on silicalite", J. Coll. Int. Sci., 162, 182.
53. Baur, W. (1992) "Self-limiting distortion by antirotating hinges is the principle of flexible noncollapsible frameworks", J. Solid State Chem., 97, 243.
54. Coulomb, J. P. (1993) private communication
55. Parsonage, N. G. and Staveley, L. A. K. (1978) in "Disorder in crystals", Monographs on Chemistry, Rowlinson, J. S., Baldwin eds, J. E. (1978) Clarendon Press.
56. Demontis, P., Suffritti, G. B., Quartieri, S., Gamba, A. and Fois, E. S. (1991) "Molecular dynamics studies on zeolites, discussion of the structural changes of silicalite", J. Chem. Soc. Faraday Trans., 87, 1657.
57. Yamazaki, T., Watanuki, I., Ozawa, S. and Ogino, Y. (1988) "Infrared spectra of methane adsorbed by ion exchanged ZSM-5 zeolites", Langmuir, 4, 433.
58. Tosi-Pellenq, N. J. M., Llewellyn, P., Grillet, Y. and Rouquerol, J. (1992) "Microcalorimetric study of the adsorption of various gases into microporous adsorbents: a model aluminophosphate and a natural clay", Therm. Acta, 204, 79.