Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite

Chemical Engineering Journal

Volumn 88, Issue 1-3, 2002, Pages 81-94

  Krishna, R ^a   Calero, S ^a   Smit, B ^a  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

Configurational bias Monte Carlo; MFI zeolite; Sorption

Indexed keywords

BINARY MIXTURES; COMPUTER SIMULATION; ENTROPY; GASOLINE; ISOTHERMS; MONTE CARLO METHODS; SORPTION; ZEOLITES;

TERNARY MIXTURES;

PARAFFINS;

ALKANE; ENTROPY; LIQUID-LIQUID SEPARATION; MATHEMATICAL ANALYSIS; MONTE CARLO SIMULATION; ZEOLITE;

EID: 0037190242     PISSN: 13858947     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1385-8947(01)00253-4     Document Type: Article

References (34)

1. D.M. Ruthven, Principles of Adsorption and Adsorption Processes, Wiley, New York, 1984.
2. J. Kärger, D.M. Ruthven, Diffusion in Zeolites and Other Microporous Solids, Wiley, New York, 1992.
3. D.M. Ruthven, S. Farooq, K.S. Knaebel, Pressure Swing Adsorption, VCH, New York, 1994.
4. N.Y. Chen, T.F. Degnan, C.M. Smith, Molecular Transport and Reaction in Zeolites. Design and Application of Shape Selective Catalysts, VCH, New York, 1994.
5. Huddersman K., Klimczyk M. Separation of branched hexane isomers using zeolite molecular sieves. AIChE J. 42:1996;405-408.
6. R.S. Haizmann, F.M. Hibbs, S. Raghuram, Integrated Isomerization and Adsorption Steps for Upgrading C5 and C6 Hydrocarbons, US 5043525 to UOP, Inc., 1993.
7. H.W. Dandekar, G.A. Funk, H.A. Zinnen, Process for Separating and Recovering Multimethyl-branched Alkanes, US 6069289 to UOP, Inc., 2000.
8. 10 normal alkanes in silicalite crystals. J. Phys. Chem. 100:1996;17276-17280.
9. 6 on silicalite. J. Phys. Chem. 102:1998;1466-1473.
10. Cavalcante C.L. Jr., Ruthven D.M. Adsorption of branched and cyclic paraffins in silicalite. 1. Equilibrium. Ind. Eng. Chem. Res. 35:1995;177-184.
11. Boulicaut L., Brandani S., Ruthven D.M. Liquid phase sorption and diffusion of branched and cyclic hydrocarbons in silicalite. Micropor. Mesopor. Mat. 25:1998;81-93.
12. Zhu W., Kapteijn F., Moulijn J.A. Adsorption of light alkanes in silicalite. 1. Reconciliation of experimental data and molecular simulations. Phys. Chem. Chem. Phys. 2:2000;1989-1995.
13. Du Z., Manos G., Vlugt T.J.H., Smit B. Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite. AIChE J. 44:1998;1756-1764.
14. Krishna R., Smit B., Vlugt T.J.H. Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite. J. Phys. Chem. A. 102:1998;7727-7730.
15. Vlugt T.J.H., Zhu W., Kapteijn F., Moulijn J.A., Smit B., Krishna R. Adsorption of linear and branched alkanes in the zeolite silicalite 1. J. Am. Chem. Soc. 120:1998;5599-5600.
16. Krishna R., Smit B., Vlugt T.J.H. Influence of isotherm inflection on diffusion in silicalite. Chem. Eng. Sci. 54:1999;1751-1757.
17. Vlugt T.J.H., Martin M.G., Siepmann J.I., Smit B., Krishna R. Improving the efficiency of the CBMC algorithm. Mol. Phys. 94:1998;727-733.
18. Krishna R., Paschek D. Permeation of hexane isomers across ZSM-5 zeolite membranes. Ind. Eng. Chem. Res. 39:2000;2618-2622.
19. Krishna R., Paschek D. Separation of hydrocarbon mixtures using zeolite membranes: a modelling approach combining molecular simulations with the Maxwell-Stefan theory. Sep. Purif. Technol. 21:2000;111-136.
20. Schenk M., Vidal S.L., Vlugt T.J.H., Smit B., Krishna R. Separation of alkane isomers by exploiting entropy effects during adsorption on silicalite. 1. A configurational-bias Monte Carlo simulation study. Langmuir. 17:2001;1558-1570.
21. Vlugt T.J.H., Krishna R., Smit B. Molecular simulations of adsorption isotherms of linear and branched alkanes and their mixtures in silicalite. J. Phys. Chem. B. 103:1999;1102-1118.
22. Krishna R., Paschek D. Molecular simulations of adsorption and siting of light alkanes in silicalite 1. Phys. Chem. Chem. Phys. 3:2001;453-462.
23. Siepmann J.I., Martin M.G., Mundy C.J., Klein M.L. Intermolecular potentials for branched alkanes and the vapor-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane. Mol. Phys. 90:1997;687-693.
24. Bezus A.G., Kiselev A.V., Lopatkin A.A., Du P.Q. Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the atom-atom approximation. Part 1. Adsorption of methane by zeolite sodium-X. J. Chem. Soc., Faraday Trans. II. 74:1978;367-379.
25. D. Frenkel, B. Smit, Understanding Molecular Simulations: From Algorithms to Applications, Academic Press, San Diego, 1996.
26. Smit B., Maesen T.L.M. Commensurate "freezing" of alkanes in the channels of a zeolite. Nature. 374:1995;42-44.
27. Myers A.L., Prausnitz J.M. Thermodynamics of mixed gas adsorption. AIChE J. 11:1965;121-130.
28. Van de Graaf J., Kapteijn F., Moulijn J.A. Modeling permeation of binary mixtures through zeolite membranes. AIChE J. 45:1999;497-511.
29. Kapteijn F., Moulijn J.A., Krishna R. The generalized Maxwell-Stefan model for diffusion in zeolites: sorbate molecules with different saturation loadings. Chem. Eng. Sci. 55:2000;2923-2930.
30. Funke H.H., Argo A.M., Falconer J.L., Noble R.M. Separation of cyclic, branched, and linear hydrocarbon mixtures through silicalite membranes. Ind. Eng. Chem. Res. 36:1997;137-143.
31. Gump C.J., Noble R.D., Falconer J.L. Separation of hexane isomers through nonzeolite pores in ZSM-5 zeolite membranes. Ind. Eng. Chem. Res. 38:1999;2775-2781.
32. Matsufuji T., Watanable K., Nishiyama N., Egashira Y., Matsukata M., Ueyama K. Separation of hexane isomers through an MFI membrane. Ind. Eng. Chem. Res. 39:2000;2434-2438.
33. Santilli D.S. Pore probe: a new technique for measuring the concentration of molecules inside porous materials at elevated temperatures. J. Catal. 99:1986;335-341.
34. Calero S., Smit B., Krishna R. Configurational entropy effects during sorption of hexane isomers in silicalite. J. Catal. 202:2001;395-401.