Guest-specific diffusion anisotropy in nanoporous materials: Molecular dynamics and dynamic Monte Carlo simulations

Adsorption

Volumn 12, Issue 5-6, 2006, Pages 417-422

  Brauer P ^a   Brzank, A ^a   Clark, L A ^b   Snurr, R Q ^b   Karger J ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b Northwestern University   (United States)

Author keywords

Diffusion; Molecular simulation; Molecular traffic control; Zeolites

Indexed keywords

CATALYSIS; COMPUTER SIMULATION; DIFFUSION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; SEPARATION; ZEOLITES;

DIFFUSION ANISOTROPY; DIFFUSION TENSOR; MOLECULAR TRAFFIC CONTROL; NANOPOROUS MATERIALS;

NANOSTRUCTURED MATERIALS;

EID: 33845384094     PISSN: 09295607     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10450-006-0569-6     Document Type: Article

References (22)

1. Bräuer, P., J. Kärger, and N. Neugebauer, "Reaction and Particle Distribution in Networks of Single-file Systems," Europhys. Lett., 53, 8-14 (2001).
2. Bräuer, P., A. Brzank, and J. Kärger, "Adsorption by Single-file Networks Under Molecular Traffic Control," Appl. Surface Sci., 196, 273-280 (2002).
3. Bräuer, P., A. Brzank, and J. Kärger, "Adsorption and Reaction in Single-file Networks," J Phys. Chem. B, 107, 1821-1831 (2003).
4. Bräuer, P., A. Brzank, and J. Kärger, "Two-Component Desorption from Anisotropic Pore Networks," J. Chem. Phys., 124, 034713 (2006).
5. Brzank, A., G.M. Schütz, P. Bräuer, and J. Kärger, "Molecular Traffic Control in Single-file Networks with Fast Catalysts," Phys. Rev. E, 69, 31102 (2004).
6. Chen, N.Y, T.F. Degnan Jr., and C.M. Smith, Molecular Transport and Reaction in Zeolites, VCH, New York, 1994.
7. Clark, L.A., G.T. Ye, and R.Q. Snurr, "Molecular Traffic Control in a Nanoscale System," Phys. Rev. Lett., 84, 2893-2896 (2000).
8. Conner, W.C. and J. Fraissard (Eds.), Fluid Transport in Nanoporous Materials, Springer, Dordrecht, 2006.
9. Derouane, E.G. and Z. Gabelica, "A Novel Effect of Shape Selectivity: Molecular Traffic Control in Zeolite ZSM-5," J. Catal., 65, 486-489 (1980).
10. Hong, U., J. Kärger, H. Pfeifer, U. Müller, and K.K. Unger, "Observing Diffusion Anisotropy in Zeolites by Pulsec Field Gradient NMR," Z Phys. Chem., 173, 225-234 (1991).
11. June, R.L., A.T. Bell, and D.N. Theodorou, "Molecular Dynamics Study of Methane and Xenon in Silicalite," J. Phys. Chem., 94, 8232-8240 (1990).
12. Kärger, J., P. Bräuer, and H. Pfeifer, "Reaction Rate Enhancement in Nanoporous Materials with Single-File Behaviour," Z. Phys. Chem., 214, 1707-1722 (2000).
13. Kärger, J., F. Grinberg, and P. Heitj'ans (Eds.), Diffusion Fundamentals, Leipziger Universitätsverlag, Leipzig, 2005.
14. Kärger, J., and D.M. Ruthven, Diffusion in Zeolites and Other Microporous Solids, Wiley, New York, 1992.
15. Marsaglia, G., A. Zaman, and W.W. Tsang, "Toward a Universal Random Number Generator," Statist. Prob. Lett., 9, 35-39 (1990).
16. Neugebauer, N., P. Bräuer, and J. Kärger, "Reactivity Enhancement by Molecular Traffic Control," J. Catal., 194, 1-3 (2000).
17. Paschek, D. and R. Krishna, "Diffusion of Binary Mixtures in Zeolites: Kinetic Monte Carlo Versus Molecular Dynamics Simulations," Langmuir, 17, 247-254 (2001).
18. Ruthven, D.M., Principles of Adsorption and Adsorption Processes, Wiley, New York, 1984.
19. Sherman, J.D., "Synthetic Zeolites and Other Microporous Oxide Molecular Sieves," in Proceedings of the National Academy of Sciences of the U.S.A., 96, 3471-3478 (1999).
20. Snurr, R.Q., J.T. Hupp, and S.T. Nguyen, "Prospects for Nanoporous Metal-Organic Materials in Advancec Separations Processes," AIChE J., 50, 1090-1095 (2004).
21. Snurr, R.Q. and J. Kärger, "Molecular Simulation and NMR Measurements of Binary Diffusion in Zeolites," J. Phys. Chem. B, 101, 6469-6473 (1997).
22. Surfer (Win 32), Version 6. 04, Feb 24 1997, Surface Mapping System, Copyright (c) 1993-97, Golden Software, Inc.