Nonequilibrium molecular dynamics simulation of a model carbon membrane separation of CH4/H2 mixtures

Chemical Engineering Journal

Volumn 74, Issue 1-2, 1999, Pages 85-97

  MacElroy, J M D ^a   Boyle, M J ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

Carbon membranes; Nonequilibrium molecular dynamics; Permeation

Indexed keywords

CARBON; COMPUTER SIMULATION; DIFFUSION; HYDROGEN; METHANE; PERMSELECTIVE MEMBRANES; POROSITY; TRANSPORT PROPERTIES; VISCOUS FLOW;

CARBON MEMBRANES; HYDROGEN COUNTERDIFFUSION FLUX; NONEQUILIBRIUM MOLECULAR DYNAMICS; PERMEATION;

MOLECULAR DYNAMICS;

BINARY MIXTURE; CARBON; DYNAMIC MODELING; MEMBRANE; MOLECULE; TRANSPORT;

EID: 0033167407     PISSN: 13858947     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1385-8947(99)00056-X     Document Type: Article

References (33)

1. Mason E.A., Viehland L.A. Statistical mechanical theory of membrane transport for multicomponent systems: passive transport through open membranes. J. Chem. Phys. 68:1978;3562-3573.
2. E.A. Mason, A.P. Malinauskas, Gas Transport in Porous Media: The Dusty Gas Model, Elsevier, Amsterdam, 1983.
3. Krishna R., Wesselingh J.A. The Maxwell-Stefan approach to mass transfer. Chem. Eng. Sci. 52:1997;861.
4. J. Karger, D.M. Ruthven, Diffusion in Zeolites and Other Microporous Solids, Wiley, New York, 1992.
5. E.J. Maginn, R.Q. Snurr, A.T. Bell, D.N. Theodorou, Simulation of hydrocarbon diffusion in zeolites, in: H. Chon, S.-K. Ihm, Y.S. Uh (Eds.), Progress in Zeolite and Microporous Materials, vol. 105, Elsevier, Amsterdam, 1997, p. 1851.
6. MacElroy J.M.D., Raghavan K. Adsorption and diffusion of a Lennard-Jones vapor in microporous silica. J. Chem. Phys. 93:1990;2068.
7. MacElroy J.M.D., Raghavan K. Transport of an adsorbing vapour in a model silica system. J. Chem. Soc., Faraday Trans. 87:1991;1971.
8. 6 in porous silica. J. Chem. Phys. 95:1991;3710.
9. J.M.D. MacElroy, N.A. Seaton, S.P. Friedman, Sorption rate processes in carbon molecular sieves, Chapter 17, in: W. Rudzinski, W.A. Steele, G. Zgrablich (Eds.), Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces, Elsevier, Amsterdam, 1997.
10. Seaton N.A., Friedman S.P., MacElroy J.M.D., Murphy B.J. The molecular sieving mechanism in carbon molecular sieves. Langmuir. 13:1997;1199-1204.
11. MacElroy J.M.D., Seaton N.A., Friedman S.P. On the origin of transport resistances within carbon molecular sieves. Chem. Eng. Sci. 54:1999;1015-1027.
12. P. Neogi, Diffusion in Polymers, Marcel Dekker, New York, 1996.
13. Mooney D.A., MacElroy J.M.D. Theoretical studies of the structure and dynamics of semi-crystalline PPTA/water vapour interfaces. Langmuir. 13:1997;1173-1181.
14. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
15. MacElroy J.M.D. Nonequilibrium molecular dynamics simulation of diffusion and flow in thin microporous membranes. J. Chem. Phys. 101:1994;5274.
16. Heffelfinger G.S., van Swol F. Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD). J. Chem. Phys. 100:1994;7548.
17. Cracknell R.F., Nicholson D., Quirke N. Direct molecular dynamics simulation of flow down a chemical potential gradient in a slit-shaped micropore. Phys. Rev. Lett. 74:1995;2463.
18. Furukawa S., Shigeta T., Nitta T. Nonequilibrium molecular dynamics for simulating permeation of gas mixtures through nanoporous carbon membranes. J. Chem. Eng. Jpn. 29:1996;725.
19. Ford D.M., Glandt E.D. A molecular simulation study of the surface barrier effect: dilute gas limit. J. Phys. Chem. 99:1995;11543.
20. Rao M.B., Sircar S. Nanoporous carbon membrane for gas separation. Gas Sep. Purif. 7:1993;279-284.
21. Rao M.B., Sircar S. Nanoporous carbon membranes for separation of gas mixtures by selective surface flow. J. Membr. Sci. 85:1993;253.
22. W.A. Steele, The Interaction of Gases with Solid Surfaces, Pergamon Press, Oxford, 1974.
23. J.O. Hirschfelder, C.F. Curtiss, R.B. Bird, Molecular Theory of Gases and Liquids, Wiley, New York, 1954.
24. Adams D.J. Chemical potential of hard sphere fluids by Monte Carlo methods. Mol. Phys. 28:1974;1241-1252.
25. Adams D.J. Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid. Mol. Phys. 29:1975;307-311.
26. Verlet L. Computer 'experiments' on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Phys. Rev. 159:1967;98-103.
27. Suh S.-H., MacElroy J.M.D. Molecular dynamics simulation of hindered diffusion in microcapillaries. Mol. Phys. 58:1986;445.
28. MacElroy J.M.D., Suh S.-H. Computer simulation of moderately dense hard-sphere fluids and mixtures in microcapillaries. Mol. Phys. 60:1987;475.
29. Ruthven D.M., Loughlin K.F., Holborow K.A. Multicomponent sorption equilibrium in molecular sieve zeolites. Chem. Eng. Sci. 28:1973;701.
30. Lee C.S., O'Connell J.P. Statistical mechanics of partially-mobile adsorption of gases on homogeneous solid surfaces. J. Colloid Interface Sci. 41:1972;415-429.
31. Lebowitz J.L., Helfand E., Praestgaard E. Scaled particle theory of fluid mixtures. J. Chem. Phys. 43:1965;774.
32. S. Chapman, T.G. Cowling, The Mathematical Theory of Non-uniform Gases, 3rd ed., Cambridge University Press, Cambridge, 1970.
33. MacElroy J.M.D., Suh S.-H. Self-diffusion in single-file pores of finite length. J. Chem. Phys. 106:1997;8595.