Estimation of diffusion coefficient and permeance of aromatic molecules in silicalite and MgZSM-5 using quantum calculation and dynamic Monte Carlo simulation

Fluid Phase Equilibria

Volumn 219, Issue 1, 2004, Pages 11-18

  Takaba, Hiromitsu ^a   Suzuki, Takato ^a   Nakao, Shin Ichi ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Aromatic molecules; Diffusion coefficient; Dynamic Monte Carlo; MFI; Permeability; Quantum calculation; Zeolite membrane

Indexed keywords

BENZENE; DIFFUSION; ION EXCHANGE; ISOMERS; MONTE CARLO METHODS; QUANTUM THEORY; TOLUENE; XYLENE; ZEOLITES;

P-XYLENE; PERMEANCE; SILICALITE;

AROMATIC COMPOUNDS;

BENZENE; MAGNESIUM DERIVATIVE; META XYLENE; ORTHO XYLENE; PARA XYLENE; TOLUENE; ZEOLITE;

DENSITY; EQUATION OF STATE; LIQUID-LIQUID EQUILIBRIUM; MATHEMATICAL ANALYSIS; MEASUREMENT METHOD; VAPOR-LIQUID EQUILIBRIUM;

CALCULATION; CONFERENCE PAPER; DIFFUSION COEFFICIENT; ION EXCHANGE; MOLECULAR DYNAMICS; MOLECULAR MODEL; MONTE CARLO METHOD; PERMEABILITY;

EID: 1942476112     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2004.01.022     Document Type: Conference Paper

References (28)

1. Runnebaum R.C., Maginn E.J. J. Phys. Chem. B. 101:1997;6394-6408.
2. June R.L., Bell A.T., Theodolou D.N. J. Phys. Chem. 96:1992;1051-1060.
3. Sholl D.S. Ind. Eng. Chem. Res. 39:2000;3737-3746.
4. Suzuki S., Takaba H., Yamaguchi T., Nakao S. J. Phys. Chem. B. 104:2000;1971-1976.
5. Nagumo R., Takaba H., Suzuki S., Nakao S. Micro. Meso. Mater. 48:2001;247-254.
6. Nitta T., Furukawa S. Mol. Sim. 25:2000;197-208.
7. K. Hashimoto, T. Masuda, N. Murakami, Stud. Surf. Sci. Catal. 69 (1991) 477-484.
8. Moss R., Harrowell P. J. Chem. Phys. 100:1994;7630-7639.
9. Hoffmann A., Sommer J.-U., Blumen A. J. Chem. Phys. 106:1997;6709-6721.
10. Trout B.L., Chakraborty A.K., Bell A.T. Chem. Eng. Sci. 52:1997;2265-2276.
11. Hinderer J., Keil F.J. Chem. Eng. Sci. 51:1996;2667-2672.
12. Tsikoyiannis J.G., Wei J. Chem. Eng. Sci. 46:1991;233-253.
13. Keffer D., McCormick A.V., Davis H.T. J. Phys. Chem. 100:1996;967-973.
14. Auerbach S.M., Henson N.J., Cheetham A.K., Metiu H.I. J. Phys. Chem. 99:1995;10600-10608.
15. Burggraaf A.J. J. Membrane Sci. 113:1999;293-300.
16. Krishna R., Vlugt T.J.H., Smit B. Chem. Eng. Sci. 54:1999;1751-1757.
17. Fichthorn K.A., Weinberg W.H. J. Chem. Phys. 95:1991;1090-1096.
18. P. Pechunkas, In: W.H. Miller (Ed.), Dynamics of Molecular Collisions, Plenum, vol. B, New York, 1976, p 269.
19. Cahndler D.J. J. Phys. Chem. 68:1978;2959-2970.
20. Stewart J.J.P. J. Comput. Chem. 10:1989;209-220.
21. Fripiat J.G., Bergerandre F., Andre J.M., Derouane E.G. Zeolites. 3:1983;306-310.
22. Sarv P., Fernandez C., Amoureux J.P., Keskinen K. J. Phys. Chem. 100:1996;19223-19226.
23. Ricchiardi G., Newsam J.M. J. Phys. Chem. B. 101:1997;9943-9950.
24. H. Takaba, S. Nakao, J. Chem. Eng. Jpn. 36 (2003) 1364-1369.
25. Mota C.J.A., Esteves P.M., Amorim M.B. J. Phys. Chem. 100:1996;12418-12423.
26. Chatterjee A., Vetrivel R. J. Mol. Catal. A: Chem. 106:1996;75-81.
27. Chen N.Y., Kaeding W.W., Dwyer F.G. J. Am. Chem. Soc. 101:1979;6783-6784.
28. Young L.B., Butter S.A., Kaeding W.W. J. Catal. 76:1982;418-432.