Dynamics of small molecules in a dense polymer matrix: Molecular dynamics studies

Molecular Simulation

Volumn 16, Issue 1-3, 1996, Pages 59-74

  Takeuchi, Hisao ^a   Okazaki, Keiji ^a  

^a MITSUBISHI CHEMICAL CORPORATION   (Japan)

Author keywords

Anomalous diffusion; Density autocorrelation; Molecular dynamics simulation; Polymer dynamics; Relaxation process; Self diffusion of small molecules in polymers

Indexed keywords

EID: 0003115011     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029608024061     Document Type: Article

References (37)

1. F. Müller-Plathe, "Permeation of polymers - A computational approach", Acta Polymer., 45, 259 (1994). This reviews the progress of MD simulations on the diffusion of small molecules in polymers.
2. H. Takeuchi and K. Okazaki, "Molecular dynamics simulation of diffusion of simple gas molecules in a short chain polymer", J. Chem. Phys., 92, 5643 (1990).
3. H. Takeuchi, "A jump motion of small molecules in glassy polymers: A molecular dynamics study", J. Chem. Phys., 93, 2062 (1990).
4. H. Takeuchi, "Molecular dynamics simulation of diffusion of small molecules in polymers: Effects of chain length", J. Chem. Phys., 93, 4490 (1990).
5. H. Takeuchi, R. -J. Roe and J. E. Mark, "Molecular dynamics simulation of diffusion of small molecules in polymers II. Effect of free volume distribution", J. Chem. Phys., 93, 9042 (1990).
6. J. Sonnenburg, J. Gao and J. H. Weiner, "Molecular dynamics simulations of gas diffusion through polymer networks", Macromolecules, 23, 4653 (1990).
7. S. Trohalaki, D. Rigby, A. Kloczkowski, J. E. Mark and R. J. Roe, "Estimation of diffusion coefficients for small molecular penetration in amorphous polyethylene", in Computer Simulation of Polymers, R. J. Roe, ed, Prentice Hall, Englewood Cliffs, N. J., 1991, pp. 220.
8. R. H. Boyd and P. V. K. Pant, "Molecular packing and diffusion in polyisobutylene", Macromolecules, 24, 6325 (1991).
9. F. Müller-Plathe, "Diffusion of penetrants in amorphous polymers: A molecular dynamics study", J. Chem. Phys., 94, 3192 (1991).
10. F. Müller-Plathe, "Molecular dynamics simulation of gas transport in amorphous polypropylene", J. Chem. Phys., 96, 3200 (1992).
11. F. Müller-Plathe, S. C. Rogers and W. F. van Gunsteren, "Diffusion coefficients of penetrant gases in polyisobutylene can be calculated correctly by molecular dynamics simulations", Macromolecules, 25, 6722 (1992).
12. F. Müller-Plathe, S. C. Rogers and W. F. van Gunsteren, "Computational evidence for anomalous diffusion of small molecules in amorphous polymers", Chem. Phys. Lett., 199, 237 (1992).
13. S. Trohalaki, A. Kloczkowski, J. E. Mark, R. J. Roe and D. Rigby, "Molecular-dynamics simulations of small-molecule diffusion in polyethylene", Comp. Polym. Sci., 2, 147 (1992).
14. R. M. Sok, H. J. C. Berendsen and W. F. van Gunsteren, "Molecular dynamics simulation of the transport of small molecules across a polymer membrane", J. Chem. Phys., 96, 4699 (1992).
15. S. Kashihara, T. Aoyagi, S. Yamanaka and T. Komatsu, "Molecular dynamic simulation of the gas diffusion in polyethylene and poly (vinylalchohol-co-ethylene)", Chem. Express, 7, 537 (1992).
16. E. Smit, M. H. V. Mulder, C. A. Smolders, H. Karrenbeld, J. van Eerden and D. Feil, "Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation", J. Membrane Sci., 73, 247 (1992).
17. P. V. K. Pant and R. H. Boyd, "Simulation of diffusion of small-molecule penetrants in polymers", Macromolecules, 25, 494 (1992).
18. P. V. K. Pant and R. H. Boyd, "Molecular dynamics simulation of diffusion of small penetrants in polymers", Macromolecules, 26, 679 (1993).
19. F. Müller-Plathe, S. C. Rogers and W. F. van Gunsteren, "Gas sorption and transport in polyisobutylene: Equilibrium and nonequilibrium molecular dynamics simulations", J. Chem. Phys., 98, 9895 (1993).
20. H. Takeuchi and K. Okazaki, "Relation between amorphous structure of polymers and penetrant diffusion: A molecular dynamics study", Makromol. Chem., Macromol. Symp., 65, 81 (1993).
21. H. Takeuchi and K. Okazaki, "On the anomaly of penetrant diffusion in polymers: A molecular dynamics simulation", Jpn. J. Polym. Sci. Tech. (Kobunshi Ronbunshu), 51, 387 (1994).
22. Y. Tamai, H. Tanaka and K. Nakanishi, "Molecular simulation of permeation of small penetrants through membranes. 1. Diffusion coefficients", Macromolecules, 27, 4498, (1994).
23. J. Han and R. H. Boyd, "Small-molecule penetrant diffusion in hydrocarbon polymers as studied by molecular dynamics simulation", Macromolecules, 27, 5365 (1994).
24. J. -P. Hansen and I. R. McDonald, Theory of Simple Liquids, Academic Press, New York, 1986.
25. A. A. Gusev, S. Arizzi and U. W. Suter, "Dynamics of light gases in rigid matrices of dense polymers", J. Chem. Phys., 99, 2221 (1993).
26. A. A. Gusev and U. W. Suter, "Dynamics of small molecules in dense polymers subjected to thermal motion", J. Chem. Phys., 99, 2228 (1993).
27. H. Takeuchi and R. -J. Roe, "Molecular dynamics simulation of local chain motion in bulk amorphous polymers I. Dynamics above the glass transition", J. Chem. Phys., 94, 7446 (1991).
28. H. Takeuchi and R. -J. Roe, "Molecular dynamics simulation of local chain motion in bulk amorphous polymers, II. Dynamics at glass transition", J. Chem. Phys., 94, 7458 (1991).
29. T. A. Weber and E. Helfand, "Molecular dynamics simulation of polymers I. Structure", J. Chem. Phys., 71, 4760 (1979).
30. A. S. Michaels and H. J. Bixler, "Flow of gases through polyethylene", J. Polym. Sci., 50, 413 (1961).
31. D. Rigby and R. -J. Roe, "Molecular dynamics simulation of polymer liquid and glass I. Glass transition", J. Chem. Phys., 87, 7285 (1987).
32. J. O. Hirschfelder, C. F. Curtiss and R. B. Bird, Molecular Theory of Gases and Liquids, Wiley, New York, 1954.
33. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Oxford University Press, Oxford, 1987.
34. D. Brown and J. H. R. Clarke, "A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids", Mol. Phys., 51, 1243 (1984).
35. J. Colmenero, A. Alegria and A. Arbe, "Correlation between non-Debye behavior and Q behavior of the a relaxation in glass-forming polymeric systems", Phys. Rev. Lett., 69, 478 (1992).
36. R. J. Roe, "Short time dynamics of polymer liquid and glass studied by molecular dynamics simulation", J. Chem. Phys., 100, 1610 (1994).
37. H. Takeuchi and K. Okazaki, "Molecular dynamics simulation on low energy excitation of glassy polymers", Polym. Prep. Jpn. (Soc. Polym. Sci. Jpn.), 43(4), 1289 (1994): this contains only preliminary data. Ref.[36] reports essentially the same results on a similar model polymer.