Effects of surface heterogeneity on gas permeation through slit-like carbon membranes by non-equilibrium molecular dynamics simulations

Journal of Chemical Engineering of Japan

Volumn 30, Issue 6, 1997, Pages 1107-1112

  Furukawa, Shin Ichi ^a   Hayashi, Kotaro ^a   Nitta, Tomoshige ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Ethane; Heterogeneous Surface; Membrane; Methane; Non Equilibrium Molecular Dynamics

Indexed keywords

BINARY MIXTURES; COMPUTER SIMULATION; ETHANE; GRAPHITE; METHANE; MOLECULAR DYNAMICS; PERMSELECTIVE MEMBRANES;

SURFACE HETEROGENEITY;

GAS PERMEABLE MEMBRANES;

GAS PERMEATION; MEMBRANE;

EID: 0031393121     PISSN: 00219592     EISSN: None     Source Type: Journal    
DOI: 10.1252/jcej.30.1107     Document Type: Article

References (18)

1. Allen, M. P. and D. J. Tildesley; Computer Simulation of Liquids, Clarendon Press, Oxford, England (1987)
2. Cagin, T. and B. M. Pettitt; "Grand Molecular Dynamics: A Method for Open Systems," Molec. Simul., 6, 5-26 (1991)
3. Cielinski, M.M.; M.S. Thesis, University of Maine, Orono, USA (1985)
4. Cracknell, R. F., D. Nicholson and N. Quirke; " Direct Molecular Dynamics Simulation of Flow Down a Chemical Potential Gradient in a Slit-Shaped Micropore," Phys. Rev. Lett., 74, 2463-2466 (1995)
5. Furukawa, S. and T. Nitta; "Computer Simulation Studies on Gas Permeation through Nanoporous Carbon Membranes by Non-Equilibrium Molecular Dynamics," J. Chem. Eng. Japan, 30, 116-122 (1997)
6. Furukawa, S., T. Shigeta and T. Nitta; "Non-Equilibrium Molecular Dynamics for Simulating Permeation of Gas Mixtures through Nanoporous Carbon Membranes," J. Chem. Eng. Japan, 29, 725-728 (1996)
7. Hafskjold, B., T. Ikeshoji and S. K. Ratkje; "On the Molecular Mechanism of Thermal Diffusion in Liquids," Molec. Phys., 80, 1389-1412 (1993)
8. Heffelfinger, G. S. and F. van Swol; "Diffusion in Lennard-Jones Fluids using Dual Control Volume Grand Canonical Molecular Dynamics Simulation (DCV-GCMD)," J. Chem. Phys., 100, 7548-7552 (1994)
9. Lupkowski, M. L. and F. van Swol; "Ultrathin Films under Shear," J. Chem. Phys., 95, 1995-1998 (1991)
10. MacElroy, J. M. D.; "Nonequilibrium Molecular Dynamics Simulation of Diffusion and Flow in Thin Microporous Membranes," J. Chem. Phys., 101, 5274-5280 (1994)
11. Papadopoulou, A., E. D. Becker, M. Lupkowski and F. van Swol; "Molecular Dynamics and Monte Carlo Simulations in the Grand Canonical Ensemble; Local Resus Global Control," J. Chem. Phys., 98, 4897-4908 (1993)
12. Pohl, P.I., G.S. Heffelfinger and D.M. Smith; "Molecular Dynamics Computer Simulation of Gas Permeation in Thin Silicalite Membranes," Molec. Phys., 89, 1725-1731 (1996)
13. Rao, M. B. and S. Sircar; "Nanoporous Carbon Membranes for Separation of Gas Mixtures by Selective Surface Flow," J. of Membrane Science, 85, 253-264 (1993)
14. Riccardo, J. L. and W. A. Steele; "Molecular Dynamics Study of Tracer Diffusion of Argon Adsorbed on Amorphous Surfaces," J. Chem. Phys., 105, 9674-9684 (1996)
15. Steele, W. A.; The Interaction of Gases with Solid Surfaces, Pergamon Press, Oxford, England (1974)
16. Steele, W. A.; "Computer Simulation of Surface Diffusion in Adsorbed Phases," Studies in Surface Science and Catalysis, 104, 451-485 (1997)
17. 2 Gas Mixture Using Inorganic Membranes as Investigated by Molecular Dynamics Simulation," J.of Membrane Sci., 121, 251-259 (1996)
18. Uhlhorn, R. J. R. and A. J. Burggraaf; "Gas Separations with Inorganic Membranes," in Inorganic Membranes; Synthesis, Characterization, and Application by Bhave, R. R (ed.), Van Nostrand Reinhold, New York, USA (1991)