Adsorption of linear alkanes in zeolite ferrierite from molecular simulations

Molecular Simulation

Volumn 30, Issue 9, 2004, Pages 593-599

  Pascual, Pierre ^a,b   Boutin, Anne ^a   Ungerer, Philippe ^a,b   Tavitian, Bernard ^b   Fuchs, Alain H ^a  

^a UNIVERSITÉ PARIS SUD   (France)

^b IFP ENERGIES NOUVELLES   (France)

Author keywords

Adsorption; Anisotropic united atom; Molecular simulations; Zeolite

Indexed keywords

ADSORPTION; ANISOTROPY; CATALYSIS; COMPUTER SIMULATION; ISOTHERMS; ZEOLITES;

ANISOTROPIC UNITED ATOM; BRANCHED ALKANES; MOLECULAR LEVEL; MOLECULAR SIMULATIONS;

PARAFFINS;

EID: 11144294163     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020410001717281     Document Type: Article

References (27)

1. Fuchs, A.H. and Cheetham, A.K. (2001) "Adsorption of guest molecules in zeolitic materials: computational aspects", J. Phys. Chem. B 105, 7375.
2. Smit, B. and Krishna, R. (2003) "Molecular simulations in zeolitic process design", Chem. Eng. Sci. 58, 557.
3. Smit, B. and Maesen, T.L. (1995) "Commensurate 'freezing' of alkanes in the channels of a zeolite", Nature 374, 42.
4. 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.
5. 4-5 and SAPO-5 zeolite-like materials", Langmuir 14, 1774.
6. 4-5", Chem. Phys. Lett. 219, 484.
7. 4-5", J. Phys. Chem. 100, 9006.
8. 4-5", J. Phys. Chem. B 102, 7183.
9. Boutin, A., Buttefey, S., Cheetham, A.K. and Fuchs, A.H. (2001) "Molecular simulation of adsorption of guest molecules in zeolitic materials: a comparative study of intermolecular potentials", Mol. Simulation 27, 371.
10. 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 simulation", J. Phys. Chem. B 102, 3952.
11. June, R.L., Bell, A.T. and Theodorou, D.N. (1992) "Molecular dynamics studies of butane and hexane in silicalite", J. Phys. Chem. 96, 1051.
12. Ungerer, P., Beauvais, C., Delhommelle, J., Boutin, A., Rousseau, B. and Fuchs, A.H. (2000) "Optimisation of the anisotropic united atoms intermolecular potential for n-alkanes", J. Chem. Phys. 112, 5499.
13. Bourasseau, E., Ungerer, P., Boutin, A. and Fuchs, A.H. (2002) "Monte Carlo simulation of branched alkanes and long chain n-alkanes with anisotropic united atoms intermolecular potential", Mol. Simulation 28, 317.
14. Bourasseau, E., Ungerer, P. and Boutin, A. (2002) "Prediction of equilibrium properties of cyclic alkanes by Monte Carlo simulation - new anisotropic united atoms intermolecular potential - new transfer bias method", J. Phys. Chem. 106, 5483.
15. Bourasseau, E., Haboudou, M., Boutin, A., Fuchs, A.H. and Ungerer, P. (2003) "New optimisation method for intermolecular potentials: optimisation of a new anisotropic united atoms potential for olefins: prediction of equilibrium properties", J. Chem. Phys. 118, 3020.
16. Pascual, P., Pernot, P., Ungerer, P., Tavitian, B. and Boutin, A. (2003) "Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites. I. Reinvestigation of alkane adsorption in silicalite by grand canonical Monte Carlo simulation", Phys. Chem. Chem. Phys. 5, 3684.
17. Pascual, P., Ungerer, P., Tavitian, B. and Boutin, A. (2004) "Development of a transferable guest-host field for adsorption of hydrocarbons in zeolites. II. Prediction of alkenes adsorption and alkane/alkene selectivity in silicalite", J. Phys. Chem. B 108, 393.
18. Vaughan, P.A. (1966) "The crystal structure of the zeolite ferrierite", Acta Cryst. 21, 983.
19. Toxvaerd, S.J. (1990) "Equations of state of alkanes I", J. Chem. Phys. 93, 4290.
20. Toxvaerd, S.J. (1997) "Equations of state of alkanes II", J. Chem. Phys. 107, 5197.
21. Bezus, A.G., Kiselev, A.V., Lopatkin, A.A. and Du, P.Q. (1978) "Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the atom-atom approximation. Part 1. Adsorption of methane by zeolite NaX", J. Chem. Soc. Faraday Trans. II 74, 367.
22. Talu, O. and Myers, A.L. (2001) "Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment", AIChE J. 47, 1160.
23. Nicholson, D. and Parsonage, N.G. (1982) Computer Simulation and Statistical Mechanics of Adsorption (Academic Press, New York).
24. Ruthven, D.M. (1984) Principles of Adsorption and Adsorption Processes (Wiley, New York).
25. Eder, F. and Lercher, J.A. (1997) "On the role of the pore size and tortuosity for sorption of alkanes in molecular sieves", J. Phys. Chem. B 101, 1273.
26. 13C NMR experiments", J. Phys. Chem. B 102, 3945.
27. van Well, W.J.M., Cottin, X., de Haan, J.W., van Santen, R.A. and Smit, B. (1998) "Effect of chain length on the adsorption behavior of n-alkanes in ferrierite", Angew. Chem. Int. Ed. 37, 1081.