Computer Simulation of Diffusion within and through Membranes using Nonequilibrium Molecular Dynamics

Korean Journal of Chemical Engineering

Volumn 17, Issue 2, 2000, Pages 129-142

  Don MacElroy, J M ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

Diffusion; Membranes; Molecular Dynamics; Simulation

Indexed keywords

EID: 0347937368     PISSN: 02561115     EISSN: None     Source Type: Journal    
DOI: 10.1007/bf02707134     Document Type: Review

References (70)

1. Adams, D. J., "Chemical Potential of Hard Sphere Fluids by Monte Carlo Methods," Mol. Phys., 28, 1241 (1974).
2. Adams, D. J., "Grand Canonical Ensemble Monte Carlo for a Lennard-Jones Fluid," Mol. Phys., 29, 307 (1975).
3. Alder, B. J. and Wainwright, T. E., "Studies in Molecular Dynamics. I. General Method," J. Chem. Phys., 31, 459 (1959).
4. Allen, M. P. and Tildesley, D. J., "Computer Simulation of Liquids," Clarendon, Oxford (1987).
5. Altenberger, A. R., Dahler, J. S. and Tirrell, M., "On the Molecular Theory of Diffusion and Heat Conduction in Multicomponent Solutions," J. Chem. Phys., 86, 2909 (1987).
6. Anderson, J. B., "Predicting Rare Events in Molecular Dynamics," Adv. Chem. Phys., 91, 381 (1995).
7. Barri, S. A. I., Smith, G. W., White, D. and Young, D., "Structure of Theta-1, the First Unidimensional Medium-pore High-silica Zeolite," Nature, 312, 533 (1984).
8. Berne, B. J., "Time-Dependent Properties of Condensed Media," Ch. 9 in Physical Chemistry-An Advanced Treatise, 8B, D. Henderson, (Ed.), Academic press (1971).
9. Chen, Y. D., Yang, R. T. and Uawithya, P., "Diffusion of Oxygen, Nitrogen and their Mixtures in Carbon Molecular Sieve," AlChE J., 40, 577 (1994).
10. Chihara, K., Suzuki, M. and Kawazoe, K., "Interpretation for the Micropore Diffusivities of Gases in Molecular-Sieving Carbon," J. Colloid Interface Sci., 64, 584 (1978a).
11. Chihara, K., Suzuki, M. and Kawazoe, K., "Adsorption Rate on Molecular Sieving Carbon by Chromatography," AIChE J., 24, 237 (1978b).
12. Chihara, K. and Suzuki, M., "Control of Micropore Diffusivities of Molecular Sieving Carbon by Deposition of Hydrocarbons," Carbon, 17, 339 (1979).
13. Cracknell, R. F., Nicholson, D. and Quirke, N., "Direct Molecular Dynamics Simulation of Flow Down a Chemical Potential Gradient in a Slit-shaped Micropore," Phys. Rev. Lett., 74, 2463 (1995).
14. Fincham, D., "More on Rotational Motion of Linear Molecules," CCP5 Quarterly, 12, 47 (1984).
15. Ford D. M. and Glandt, E. D., "A Molecular Simulation Study of the Surface Barrier Effect: Dilute Gas Limit," J. Phys. Chem., 99, 11543 (1995).
16. Ford, D. M. and Heffelfinger, G. S., "Massively Parallel Dual Control Volume Grand Canonical Molecular Dynamics with LADERA. II. Gradient-driven Diffusion through Polymers," Mol. Phys., 94, 673 (1998).
17. Furukawa, S., Shigeta, T. and Nitta, T., "Nonequilibrium Molecular Dynamics for Simulating Permeation of Gas Mixtures through Nanoporous Carbon Membranes," J. Chem. Eng. Japan, 29, 725 (1996).
18. Furukawa, S. and Nitta, T., "Computer Simulation Studies on Gas Permeation through Nanoporous Carbon Membranes by Nonequilibrium Molecular Dynamics," J. Chem. Eng. Japan, 30, 116 (1997).
19. Gefen, Y., Aharoni, A. and Alexander, S., "Anomalous Diffusion on Percolating Clusters," Phys. Rev. Lett., 50, 77 (1983).
20. Green, M. S., "Markoff Random Processes and the Statistical Mechanics of Time Dependent Phenomena," J. Chem. Phys., 20, 1281 (1952).
21. Green, M. S., "Markoff Random Processes and the Statistical Mechanics of Time Dependent Phenomena. II. Irreversible Processes in Fluids," J. Chem. Phys., 22, 398 (1954).
22. Gupta, V., Nivarthi, S. S., McCormick, A. V. and Davis, H. T., "Evidence for Single-file Diffusion of Ethane in the Molecular Sieve AlPO4-5," Chem. Phys. Lett., 29, 596 (1995).
23. Haberlandt, R. and Karger, J., "Molecular Dynamics under the Confinement by the Host Lattice in Zeolitic Adsorbate-Adsorbent Systems," Chem. Eng. J., 74, 15 (1999).
24. Hahn, K. and Karger, J., "Molecular Dynamics Simulation of Single-file Systems," J. Phys. Chem., 100, 316 (1996).
25. Heffelfinger, G. S. and Ford, D. M., "Massively Parallel Dual Control Volume Grand Canonical Molecular Dynamics with LADERA. I. Gradient-driven Diffusion in Lennard-Jones Fluids," Mol. Phys., 94, 659 (1998).
26. Heffelfinger, G. S. and van Swol, F., "Diffusion in Lennard-Jones Fluids using Dual Control Volume Grand Canonical Molecular Dynamics Simulation (DCV-GCMD)," J. Chem. Phys., 100, 7548 (1994).
27. Karger, J., Petzold, M., Pfeifer, H., Ernst, S. and Weitkamp, J., "Single-file Diffusion and Reaction in Zeolites," J. Catal., 136, 283 (1992).
28. Kaufman, T. G. and Leonard, E. F., "Studies in Intramembrane Transport: A Phenomenological Approach," AIChE J., 14, 110 (1968).
29. 2 from Flue Gas by Pressure Swing Adsorption," Ind. Eng. Chem. Res., 32, 2714 (1993).
30. Kubo, R., Toda, M. and Hashitsume, N., "Statistical Physics II. Nonequilibrium Statistical Mechanics," Springer-Verlag, Berlin (1985).
31. Lebowitz, J. L. and Percus, J. K., "Kinetic Equations and Density Expansions: Exactly Solvable One-dimensional System," Phys. Rev., 155, 122 (1967).
32. Lei, G.-D. and Sachtler, W. M. H., "H D Exchange of Cyclopentane on Pt Mordenites-Probing for Monatomic Pt Sites," J. Catal., 140, 601 (1993).
33. Levitt, D. G., "Dynamics of a Single-file Pore: Non-Fickian Behaviour," Phys. Rev. A, 8, 3050 (1973).
34. MacElroy, J. M. D. and Suh, S.-H., "Computer Simulation of Moderately Dense Hard-Sphere Fluids and Mixtures in Microcapillaries," Mol Phys., 60, 475 (1987).
35. MacElroy, J. M. D., "Diffusion in Homogeneous Media," Ch. 1 in Diffusion in Polymers, Neogi, P. (Ed.) Marcel Dekker, New York (1997).
36. MacElroy, J. M. D., "Nonequilibrium Molecular Dynamics Simulation of Diffusion and Flow in Thin Microporous Membranes," J. Chem. Phys., 101, 5274 (1994).
37. MacElroy, J. M. D., Seaton, N. A. and Friedman, S. F., "Sorption Rate Processes in Carbon Molecular Sieves," Ch. 17 in Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces, W. Rudzinski, W. A. Steele and G. Zgrablich (Eds.), Elsevier, Amsterdam (1997).
38. MacElroy, J. M. D. and Suh, S.-H., "Single-File Counterdiffusion in Pores of Infinite and Finite Length," Progress in Zeolite and Microporous Materials, 105, 1875 (1997a).
39. MacElroy, J. M. D. and Suh, S.-H., "Self-diffusion in Single-file Pores of Finite Length," J. Chem. Phys., 106, 8595 (1997b).
40. MacElroy, J. M. D., Seaton, N. A. and Friedman, S. P., "On the Origin of Transport Resistances within Carbon Molecular Sieves," Chem. Eng. Sci., 54, 1015 (1999).
41. 2 Mixtures," Chem. Eng. J., 74, 85 (1999).
42. Mason, E. A. and Malinauskas, A. P., "Gas Transport in Porous Media: The Dusty Gas Model," Elsevier, Amsterdam (1983).
43. Mason, E. A. and Viehland, L. A., "Statistical-mechanical Theory of Membrane Transport for Multicomponent Systems: Passive Transport through Open Membranes," J. Chem. Phys., 68, 3562 (1978).
44. Moore, S. V. and Trimm, D. L., "The Preparation of Carbon Molecular Sieves by Pore Blocking," Carbon, 15, 177 (1977).
45. Mori, H., "Transport, Collective Motion, and Brownian Motion," Prog. Theor. Phys., 33, 423 (1965).
46. Nitta, T. and Furukawa, S., "Simulation Performance of a Non-Equilibrium Molecular Dynamics Method using Density Difference as a Driving Force," Molec. Sim., in press (1999).
47. Pohl, P. I., Heffelfinger, G. S. and Smith, D. M., "Molecular Dynamics Simulation of Gas Permeation in Thin Silicalite Membranes," Mol. Phys., 89, 1725 (1996).
48. Pohl, P. I. and Heffelfinger, G. S., Massively Parallel Molecular Dynamics Simulation of Gas Permeation across Porous Silica Membranes," J. Membrane Sci., 155, 1 (1999).
49. Pozhar, L. A. and Gubbins, K. E., "Quasihydrodynamics of Nanofluid Mixtures," Phys. Rev. E, 56, 1 (1997).
50. Pozhar, L. A. and Gubbins, K. E., "Transport Theory of Dense, Strongly Inhomogeneous Fluids," J. Chem. Phys., 99, 8970 (1993).
51. Rao, M. B. and Sircar, S., "Nanoporous Carbon Membranes for Separation of Gas Mixtures by Selective Surface Flow," J. Membrane Sci., 85, 253 (1993).
52. Ruthven, D. M., "Diffusion of Oxygen and Nitrogen in Carbon Molecular Sieve," Chem. Eng. Sci., 47, 4305 (1992).
53. Ruthven, D. M., Raghavan, N. S. and Hassan, M. M., "Adsorption and Diffusion of Nitrogen and Oxygen in a Carbon Molecular Sieve," Chem. Eng. Sci., 41, 1325 (1986).
54. Sahimi, M., "Applications of Percolation Theory," Taylor and Francis, London (1994).
55. Seaton N. A., Friedman, S. P., MacElroy, J. M. D. and Murphy, B. J., "The Molecular Sieving Mechanism in Carbon Molecular Sieves," Langmuir, 8, 1199 (1997).
56. Suh, S. H. and MacElroy, J. M. D., "Molecular Dynamics Simulation of Hindered Diffusion in Microcapillaries," Mol. Phys., 58, 445 (1986).
57. Sunderrajan, S., Hall, C. K. and Freeman, B. D., "Estimation of Mutual Diffusion Coefficients in Polymer/Penetrant Systems using Nonequilibrium Molecular Dynamics Simulations," J. Chem. Phys., 105, 1621 (1996).
58. Thompson, A. P. and Heffelfinger, G. S., "Direct Molecular Simulation of Gradient-driven Diffusion of Large Molecules using Constant Pressure," J. Chein. Phys., 110, 10693 (1999).
59. Thompson, A. P., Ford, D. M. and Heffelfinger, G. S., "Direct Molecular Simulation of Gradient-driven Diffusion," J. Chem. Phys., 109, 6406 (1998).
60. Travis, K. P. and Gubbins, K. E., "Combined Diffusive and Viscous Transport of Methane in a Carbon Slit Pore," Molec. Sim., in press (1999).
61. 3," AIChE J., 38, 847 (1992).
62. 2 Deposition in Porous Vycor. Effects of Pore Network Connectivity," AIChE J., 43, 1849 (1997).
63. Tunca, C. and Ford, D. M., "A Transition-state Theory Approach to Adsorbate Dynamics at Arbitrary Loadings," J. Chem. Phys., 111, 2751 (1999).
64. Verlet, L., "Computer 'Experiments' on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules," Phys. Rev., 159, 98 (1967).
65. Vertenstein, M. and Ronis, D., "Microscopic Theory of Membrane Transport. III. Transport in Multiple Barrier Systems," J. Chem. Phys., 85, 1628 (1986).
66. Voter, A. F., "A Method for Accelerating the Molecular Dynamics Simulation of Infrequent Events," J. Chem. Phys., 106, 4665 (1997).
67. Wicke, E. and Kallenbach, R., "The Surface Diffusion of Carbon Dioxide in Activated Charcoals," Kolloid Z., 97, 135 (1941).
68. Xu, L. F., Sedigh, M. G., Sahimi, M. and Tsotsis, T. T., "Nonequilibrium Molecular Dynamics Simulation of Transport of Gas Mixtures in Nanopores," Phys. Rev. Lett., 80, 3511 (1998).
69. Xu, L. F., Tsotsis, T. T. and Sahimi, M., "Nonequilibrium Molecular Dynamics Simulation of Transport and Separation of Gases in Carbon Nanopores. I. Basic Results," J. Chem. Phys., 111, 3252 (1999).
70. Zwanzig, R., "Memory Effects in Irreversible Thermodynamics," Phys. Rev., 124, 983 (1961).