화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Korean Journal of Chemical Engineering, Vol.17, No.2, 129-142, March, 2000
DOI10.1007/BF02707134  Export Citation
Computer Simulation of Diffusion within and through Membranes using Nonequilibrium Molecular Dynamics
J. M. Don MacElroy†
  • Department of Chemical Engineering, Conway Institute of Biomolecular and Biomedical Research, University College Dublin, Belfield, Dublin 4, Ireland
E-mail:
A novel nonequilibrium molecular dynamics (NEMD) method introduced in 1994 and its recent application to investigations of the transport properties of gases and dense fluids within strongly inhomogeneous pore structures are reviewed. In this technique molecular simulations are conducted under realistic nonequilibrium (experimental) conditions thus enabling direct insight into the underlying microscopic processes taking place during transport within pores. The case studies reviewed in this paper establish the versatility and scope of the NEMD technique and also demonstrate its significant advantages over prior molecular simulation procedures as a tool to assist in the design and tailoring of novel nanopore systems.
Keywords:Diffusion;Membranes Dynamics;Simulation
  1. Adams DJ, Mol. Phys., 28, 1241 (1974) 
  2. Adams DJ, Mol. Phys., 29, 307 (1975) 
  3. Alder BJ, J. Chem. Phys., 31, 459 (1959) 
  4. Allen MP, "Computer Simulation of Liquids," Clarendon, Oxford (1987)
  5. Altenberger AR, J. Chem. Phys., 86, 2909 (1987) 
  6. Anderson JB, Adv. Chem. Phys., 91, 381 (1995)
  7. Barri SAI, Nature, 312, 533 (1984) 
  8. Berne BJ, "Time-Dependent Properties of Condensed Media," Ch. 9 in Physical Chemistry-An Advanced Treatise, 8B, D. Henderson, (Ed.), Academic Press (1971)
  9. Chen YD, AIChE J., 40, 577 (1994) 
  10. Chihara K, J. Colloid Interface Sci., 64, 584 (1978) 
  11. Chihara K, AIChE J., 24, 237 (1978) 
  12. Chihara K, Carbon, 17, 339 (1979) 
  13. Cracknell RF, Phys. Rev. Lett., 74, 2463 (1995) 
  14. Fincham D, CCP5 Quarterly, 12, 47 (1984)
  15. Ford DM, Glandt ED, J. Phys. Chem., 99(29), 11543 (1995) 
  16. Ford DM, Mol. Phys., 94, 673 (1998) 
  17. Furukawa S, Shigeta T, Nitta T, J. Chem. Eng. Jpn., 29(4), 725 (1996) 
  18. Furukawa S, Nitta T, J. Chem. Eng. Jpn., 30(1), 116 (1997) 
  19. Gefen Y, Phys. Rev. Lett., 50, 77 (1983) 
  20. Green MS, J. Chem. Phys., 20, 1281 (1952) 
  21. Green MS, J. Chem. Phys., 22, 398 (1954) 
  22. Gupta V, Chem. Phys. Lett., 29, 596 (1995)
  23. Haberlandt R, Chem. Eng. J., 74, 15 (1999) 
  24. Hahn K, Karger J, J. Phys. Chem., 100(1), 316 (1996) 
  25. Heffelfinger GS, Mol. Phys., 94, 659 (1998) 
  26. Heffelfinger GS, J. Chem. Phys., 100, 7548 (1994) 
  27. Karger J, J. Catal., 136, 283 (1992) 
  28. Kaufman TG, AIChE J., 14, 110 (1968) 
  29. Kikkinides ES, Ind. Eng. Chem. Res., 32, 2714 (1993) 
  30. Kubo R, "Statistical Physics II. Non-equilibrium Statistical Mechanics," Springer-Verlag, Berlin (1985)
  31. Lebowitz JL, Phys. Rev., 155, 122 (1967) 
  32. Lei GD, J. Catal., 140, 601 (1993) 
  33. Levitt DG, Phys. Rev., A, 8, 3050 (1973) 
  34. MacElroy JMD, Mol. Phys., 60, 475 (1987) 
  35. MacElroy JMD, "Diffusion in Homogeneous Media," Ch. 1 in Diffusion in Polymers, Neogi, P. (Ed.) Marcel Dekker, New York (1997)
  36. MacElroy JMD, J. Chem. Phys., 101, 5274 (1994) 
  37. MacElroy JMD, "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 JMD, Progress in Zeolite and Microporous Materials, 105, 1875 (1997)
  39. MacElroy JMD, J. Chem. Phys., 106, 8595 (1997) 
  40. MacElroy JMD, Friedman SP, Seaton NA, Chem. Eng. Sci., 54(8), 1015 (1999) 
  41. MacElroy JMD, Chem. Eng. J., 74, 85 (1999) 
  42. Mason EA, "Gas Transport in Polous Media: The Dusty Gas Model," Elsevier, Amsterdam (1983)
  43. Mason EA, J. Chem. Phys., 68, 3562 (1978) 
  44. Moore SV, Carbon, 15, 177 (1977) 
  45. Mori H, Prog. Theor. Phys., 33, 423 (1965) 
  46. Nitta T, Mol. Simul., in press (1999)
  47. Pohl PI, Mol. Phys., 89, 1725 (1996) 
  48. Pohl PI, J. Membr. Sci., 155(1), 1 (1999) 
  49. Pozhar LA, Phys. Rev. E, 56, 1 (1997) 
  50. Pozhar LA, J. Chem. Phys., 99, 8970 (1993) 
  51. Rao MB, J. Membr. Sci., 85(3), 253 (1993) 
  52. Ruthven DM, Chem. Eng. Sci., 47, 4305 (1992) 
  53. Ruthven DM, Chem. Eng. Sci., 41, 1325 (1986) 
  54. Sahimi M, "Applications of Percolation Theory," Taylor and Francis, London (1994)
  55. Seaton NA, Friedman SP, MacElroy JM, Murphy BJ, Langmuir, 13(5), 1199 (1997) 
  56. Suh SH, Mol. Phys., 58, 445 (1986) 
  57. Sunderrajan S, J. Chem. Phys., 105, 1621 (1996) 
  58. Thompson AP, J. Chem. Phys., 110, 10693 (1999) 
  59. Thompson AP, J. Chem. Phys., 109, 6406 (1998) 
  60. Travis KP, Mol. Simul., in press (1999)
  61. Tsapatsis M, AIChE J., 38, 847 (1992) 
  62. Tsapatsis M, AIChE J., 43, 1849 (1997) 
  63. Tunca C, J. Chem. Phys., 111, 2751 (1999) 
  64. Verlet L, Phys. Rev., 159, 98 (1967) 
  65. Vertenstein M, J. Chem. Phys., 85, 1628 (1986) 
  66. Voter AF, J. Chem. Phys., 106, 4665 (1997) 
  67. Wicke E, Kolloid Z., 97, 135 (1941) 
  68. Xu LF, Phys. Rev. Lett., 80, 3511 (1998) 
  69. Xu LF, J. Chem. Phys., 111, 3252 (1999) 
  70. Zwanzig R, Phys. Rev., 124, 983 (1961)