Molecular simulation of adsorption of guest molecules in zeolitic materials: A comparative study of intermolecular potentials

Molecular Simulation

Volumn 27, Issue 5-6, 2001, Pages 371-385

  Boutin, Anne ^a,b   Buttefey, Séverine ^a,b   Fuchs, Alain H ^a,b   Cheetham, Anthony K ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITÉ PARIS SUD   (France)

Author keywords

Adsorption; Intermolecular potential; Transferability; Zeolites

Indexed keywords

EID: 0043258781     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020108031359     Document Type: Article

References (37)

1. Shah, R., Payne, M.C., Lee, M.-H. and Gale, J.D. (1996) "Understanding the catalytic behavior of zeolites: a first-principles study of the adsorption of methanoi", Science 271, 1395.
2. Haase, F., Sauer, J. and Hutter, J. (1997) "Ab initio molecular dynamics simulation of methanol adsorbed in chabazite", Chem. Phys. Lett. 266, 397.
3. Schenk, M., Vidal, S.L., Vlugt, T.J.H., Smit, B. and Krishna, R. (2001) "Separation of alkane isomers by exploiting entropy effects during adsorption on silicalite-1: a configurational-bias Monte Carlo simulation study", Langmuir 17, 1558-1570.
4. 2H NMR and molecular mechanics", J. Phys. Chem. 100, 5923-5930.
5. Lachet, V., Buttefey, S., Boutin, A. and Fuchs, A.H. (2001) "Molecular simulation of adsorption equilibria of xylene isomer mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity", Phys. Chem. Chem. Phys. 3, 80-86.
6. Mellot, C.F. and Cheetham, A.K. (1999) "Energetics and structures of fluoro- and chlorofluorocarbons in zeolites: force field development and Monte Carlo simulations", J. Phys. Chem. B 103, 3864-3868.
7. Fuchs, A.H. and Cheetham, A.K. (2001) "Adsorption of guest molecules in zeolitic materials: computational aspects", J. Phys. Chem. B 105, 7375-7383.
8. Nicholson, D. and Parsonage, N.G. (1982) Computer Simulation and the Statistical Mechanics of Adsorption (Academic Press, New York).
9. Smit, B. and Frenkel, D. (1996) Understanding Molecular Simulation (Academic Press, London).
10. Lachet, V., Boutin, A., Tavitian, B. and Fuchs, A.H. (1998) "Computational study of p-xylene/m-xylene mixtures adsorbed in NaY zeolite", J. Phys. Chem. B 102, 9224-9233.
11. Kiselev, A.V., Lopatkin, A. and Schulga, S.S. (1985) "Molecular statistical calculation of gas adsorption by silicalite", Zeolites 5, 261-267.
12. Pellenq, R.J.-M. and Nicholson, D. (1993) "Two body and many-body interactions for argon adsorbed in silicalite zeolites", Proceedings of the Fourth International Conference on Fundamentals of Adsorption, Kyoto (Kodansha, Kyoto), pp 515-522.
13. Pellenq, R.J.-M. and Nicholson, D. (1994) "Intermolecular potential function for the physical adsorption of rare gases in silicalite-1", J. Phys. Chem. 98, 13339-13349.
14. Pellenq, R.J.-M. and Nicholson, D. (1994) "A simple method for calculating dispersion coefficients for isolated and condensed-phase species", Mol. Phys. 95, 549-570.
15. Pellenq, R.J.-M., Pellegatti, A., Nicholson, D. and Minot, C. (1995) "Adsorption of argon in silicalite. A semi empirical quantum mechanical study of the repulsive interaction", J. Phys. Chem. 99, 10175.
16. Pellenq, R.J.-M. and Nicholson, D. (1995) "Grand ensemble simulation of simple molecules adsorbed in silicalite-1 zeolite", Langmuir 2, 1626-1635.
17. Fernandez-Alonso, F., Pellenq, R.J.-M. and Nicholson, D. (1996) "The role of three-body interactions in the adsorption of argon in silicalite-1", Mol. Phys. 86, 1021-1030.
18. Nicholson, D. (1996) "Using computer simulation to study the properties of molecules in micropores", J. Chem. Soc. Faraday Trans. 92, 1.
19. Nicholson, D. and Pellenq, R.J.-M. (1998) "Adsorption in zeolites: intermolecular interactions and computer simulation", Adv. Coll. Interf. Sci. 76, 179-202.
20. Nicholson, D., Boutin, A. and Pellenq, R.J.-M. (1996) "Intermolecular potential functions for adsorption in zeolites: state of the art and effective models", Mol. Sim. 17, 217-238.
21. Pellenq, R.J.-M., Tavitian, B., Espinat, D. and Fuchs, A.H. (1996) "Grand canonical Monte-Carlo simulation of adsorption of polar and non-polar molecules in NaY zeolite", Langmuir 12, 4768.
22. 4-5", J. Phys. Chem. 100, 9006-9013.
23. 4-5", Chem. Phys. Lett. 219, 484-490.
24. 4-5", J. Phys. Chem. B 102, 7183-7189.
25. Vlugt, T.J.H., Krishna, R. and Smit, B. (1999) "Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite", J. Phys. Chem. B 103, 1102-1118.
26. Cracknell, R.F. and Gubbins, K.E. (1993) "Molecular simulation of adsorption and diffusion in VPI-5 and other aluminophosphates", Langmuir 9, 824-830.
27. 4-5 and SAPO-5 zeolite-like materials", Langmuir 14, 1774-1778.
28. van Well, W.J.M., Cottin, X., Smit, B., van Hooff, J.H.C. and van Santen, R.A. (1998) "Chain length effects of linear alkanes in zeolite ferrierite. 2. Molecular simulations", J. Phys. Chem. B 102, 3952-3958.
29. Cheetham, A.K. and Bull, L.M. (1992) "The structure and dynamics of adsorbed molecules in microporous solids; a comparison between experiments and computer simulations", Catalysis Lett. 13, 267-276.
30. Lachet, V., Boutin, A., Tavitian, B. and Fuchs, A.H. (1997) "Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites", Faraday Discuss. 106, 307-323.
31. Lachet, V., Boutin, A., Tavitian, B. and Fuchs, A.H. (1999) "Molecular simulation of p-xylene and m-xylene adsorption in Y zeolites. Single components and binary mixtures study", Langmuir 15, 8678-8685.
32. Smirnov, K.S. and Thibault-Starzyk, F. (1999) "Confinement of acetonitrile molecules in mordenite. a computer modeling study", J. Phys. Chem. B 103, 8595-8601.
33. Bayly, C.L., Cieplak, P., Cornell, W.D. and Kollman, P.A. (1993) "A well-behaved electroslatic potential based method using charge restraints for deriving atomic charges: the RESP model", J. Phys. Chem. 97, 10269.
34. Kranias, S., Boutin, A., Lévy, B., Ridard, J., Fuchs, A.H. and Cheetham, A.K. (2001) "Accurate effective charges and optimized potential for molecular simulation of ethene and some chlorocarbons", Phys. Chem. Chem. Phys., submitted.
35. Delhommelle, J., Tschirwitz, C., Ungerer, P., Granucci, G., Millie, P., Pattou, D. and Fuchs, A.H. (2000) "Derivation of an optimized potential model for phase equilibria (OPPE) for sulfides and thiols", J. Phys. Chem. B 104, 4745-4753.
36. Bojan, M.J., Vernov, A.V. and Steele, W.A. (1992) "Simulation studies of adsorption in rough-walled cylindrical pores", Langmuir 8, 901-908.
37. Matthews, G.P. and Smith, E.B. (1976) "An intermolecular pair potential energy function for mehane", Mol. Phys. 32, 1719-1729.