Grand canonical Monte Carlo and non-equilibrium molecular dynamics simulation study on the selective adsorption and fluxes of oxygen/nitrogen gas mixtures through carbon membranes

Journal of Membrane Science

Volumn 271, Issue 1-2, 2006, Pages 140-150

  Wang, Shu Mei ^a   Yu, Yang Xin ^a   Gao, Guang Hua ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

Adsorption; Carbon membrane; Flux; Gas separation; Molecular simulation

Indexed keywords

ADSORPTION; CARBON; FLUXES; GAS PERMEABLE MEMBRANES; GRAPHITE; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NITROGEN; OXYGEN;

CARBON MEMBRANES; FLUX; GAS SEPARATION; MOLECULAR SIMULATION;

BINARY MIXTURES;

CARBON; GRAPHITE; NITROGEN; OXYGEN;

ADSORPTION; CARBON; GAS PERMEABLE MEMBRANES; GRAPHITE; MIXTURES; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NITROGEN; OXYGEN;

ADSORPTION; ARTICLE; MEMBRANE MODEL; MOLECULAR DYNAMICS; MOLECULAR SIZE; MONTE CARLO METHOD; PRESSURE GRADIENT; PRIORITY JOURNAL; SIMULATION;

EID: 30944463402     PISSN: 03767388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.memsci.2005.07.033     Document Type: Article

References (32)

1. J. Zhou, and W.C. Wang Adsorption and diffusion of supercritical carbon dioxide in slit pores Langmuir 16 2000 8063
2. Z.M. Tan, and K.E. Gubbins Adsorption in carbon micropores at supercritical temperature J. Phys. Chem. 94 1990 6061
3. L.F. Xu, M.G. Sedigh, T.T. Tsotsis, and M. Sahimi Nonequilibrium molecular dynamics simulation of transport and separation of gases in carbon nanopores. II. Binary and ternary mixtures and comparison with the experimental data J. Chem. Phys. 112 2000 910
4. 2 mixture Chem. Eng. J. 74 1999 85
5. S. Furukawa, and T. Nitta Non-equilibrium molecular dynamics simulation studies on gas permeation across carbon membranes with different pore shape composed of micro-graphite crystallites J. Membr. Sci. 178 2000 107
6. 2 in slit-shaped carbon micropores: experiment and grand canonical Monte Carlo simulation Langmuir 19 2003 5700
7. L.F. Xu, M.G. Sedigh, and M. Sahimi Nonequilibrium molecular dynamics simulation of transport of gas mixtures in nanopores Phys. Rev. Lett. 80 1998 3511
8. J. Lin, and S. Murad A computer simulation study of the separation of aqueous solutions using thin zeolite membranes Mol. Phys. 99 2001 1175
9. G.Z. Cao, Y.F. Lu, L. Delattre, J. Brinker, and G.P. Lopez Amorphous silica molecular sieving membranes by sol-gel processing Adv. Mater. 8 1996 588
10. H. Takaba, K. Mizukami, M. Kubo, A. Fahmi, and A. Miyamoto Permeation dynamics of small molecules through silica membranes: molecular dynamics study AIChE J. 44 1998 1335
11. T. Yoshioka, T. Tsuru, and M. Asaeda Molecular dynamics studies on gas permeation properties through microporous silica membranes Sep. Purif. Technol. 25 2001 441
12. P.L. Pohl, G.S. Heffelfinger, and D.M. Smith Molecular dynamics computer simulation of gas permeation in thin silicalite membranes Mol. Phys. 89 1996 1725
13. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Clarendon Press Oxford
14. M. Firouzi, and T.T. Tsotsis Nonequilibrium molecular dynamics simulations of transport and separation of supercritical fluid mixtures in nanoporous membranes. I. Results for a single carbon nanopore J. Chem. Phys. 119 2003 6810
15. A. Papadopouloou, E.D. Becker, M. Lupkowski, and F. vanSwol Molecular dynamics and Monte Carlo simulations in the grand canonical ensemble: local versus global control J. Chem. Phys. 98 1993 4897
16. G.S. Heffelfinger, and F.V. Swol Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD) J. Chem. Phys. 100 1994 7548
17. S. Sunderrajan, C.K. Hall, and B.D. Freeman Estimation of mutual diffusion coefficients in polymer/penetrant systems using nonequilibrium molecular dynamics simulations J. Chem. Phys. 105 1996 1621
18. D.M. Ford, and E.D. Glandt Molecular simulation study of the surface barrier effect. Dilute gas limit J. Phys. Chem. 99 1995 11543
19. M. Firouzi, K.M. Nezhad, T.T. Tsotsis, and M. Sahimi Molecular dynamics simulations of transport and separation of carbon dioxide-alkane mixtures in carbon nanopores J. Chem. Phys. 120 2004 8172
20. Y.G. Seo, G.H. Kum, and N.A. Seaton Monte Carlo simulation of transport diffusion in nanoporous carbon membranes J. Membr. Sci. 195 2002 65
21. A.M. Vieira-Linhares, and N.A. Seaton Nonequilibrium molecular dynamics simulation of gas separation in a microporous carbon membrane Chem. Eng. Sci. 58 2003 4129
22. L.F. Xu, M. Sahimi, and T.T. Tsotsis Nonequilibrium molecular dynamics simulations of transport and separation of gas mixtures in nanoporous materials Phys. Rev. E 62 2000 6942
23. W.A. Steele The Interaction of Gases with Solid Surfaces 1974 Pergamon Press Oxford
24. P.I. Pohl, and G.S. Heffelfinger Massively parallel molecular dynamics simulation of gas permeation across porous silica membranes J. Membr. Sci. 155 1999 1
25. H. Takaba, E. Matsuda, B.N. Nair, and S. Nakao Molecular modeling of gas permeation through an amorphous microporous silica membrane J. Chem. Eng. Jpn. 35 2002 1312
26. K. Lee, and S.B. Sinnott Computational studies of non-equilibrium molecular transport through carbon nanotubes J. Phys. Chem. B 108 2004 9861
27. J.M.D. MacElroy, S.P. Friedman, and N.A. Seaton On the origin of transport resistances within carbon molecular sieves Chem. Eng. Sci. 54 1999 1015
28. M.C. Porter Handbook of Industrial Membrane Technology 1990 Noyes Publications New Jersey
29. S. Murad, P. Ravi, and J.G. Powles A computer simulation study of fluids in model slit, tubular, and cubic micropores J. Chem. Phys. 98 1993 9771
30. S.K. Bhatia, and D. Nicholson Molecular transport in nanopores J. Chem. Phys. 119 2003 1719
31. K. Kaneko, R.F. Cracknell, and D. Nicholson Nitrogen adsorption in slit pores at ambient temperatures: comparison of simulation and experiment Langmuir 10 1994 4606
32. M.J. Bojan, and W.A. Steele Interactions of diatomic molecules with graphite Langmuir 3 1987 1123