Korean Membrane Journal

The Membrane Society of Korea (한국막학회)
권호 표지

A Molecular Dynamics Study on the Gas Permeation of Glassy Polymer

  • Goo, Hyung Seo (Department of Chemical Engineering, Chungnam National University) ;
  • Kim, In Ho (Department of Chemical Engineering, Chungnam National University) ;
  • Ha, SeongYong (Airrane Co. LTD.) ;
  • Cho, Dae Myeong (Airrane Co. LTD.) ;
  • Rhim, Ji Won (Department of Chemical Engineering Hannam University) ;
  • Nam, SangYong (Department of Polymer Science and Engineering, Gyeongsang National University)
  • Published : 2004.12.01
Download PDF
⟨ Previous Next ⟩

Abstract

The gas permeation performance of commercially available polyetherimide (Ultem$\^$/) is simulated by means of molecular dynamics methods. By the observation of trajectory, long distance hopping of gas molecules is needed to transverse from top to bottom of membrane. Two possibilities mechanism of diffusion phenomena through glassy polymers can be issued. Diffusion coefficients were calculated by Einstein relation equation. In solubility simulation, the value of the constants C'$\_$H/ and b for O$_2$ at 300 K were calculated. The diffusion and solubility coefficient of He for PEI were simulated in this simulation work. the permeability coefficient is 9.88 Barrer. This value is closed to experimental value of 9.4 Barrer.

Keywords

References

  1. K. Toi, G. Morel, and D. R. Paul, 'Gas sorption and transport in poly(phenylene oxide) and comparisons with other glassy polymers', J. Appl. Polym. Sci., 27, 2997 (1982)
  2. R. T. Chern, F. R. Sheu, L. Jia, V. T. Stannet, and H. B. Hofenberg, 'Transport of gases in unmodified and arylbrominated 2,6-dimethyl-l.4-poly(phenylene oxide)', J Membr. Sci., 35, 103 (1987)
  3. R. T. Chern, L. Jia, S. Shimoda, and H. B. Hofenberg, 'A note on the effects of mono-and di-bromination on the transport properties of poly (2,6-dimethylphenylene oxide)', J. Memb. Sci., 48, 333 (1990)
  4. J. R. Fried, M. Sadat-Akahavi, and J. E. Mark, 'Molecular simulation of gas permeability: poly(2, 6-dimethyl-l,4-phenylene oxide)', J. Memb. Sci., 149, 115 (1998)
  5. D. Hoffman, J. Ulbrich, D. Fritsch, and D. Paul, 'Molecular modeling simulation of gas transport in amorphous polyimide and poly(amide imide) membrane materials', Polymer, 37, 4773 (1996) https://doi.org/10.1016/S0032-3861(96)00327-8
  6. D. Hoffinan, L. Frotz, J. Ulbrich, and D. Paul, 'Molecular modeling of amorphous membrane polymers', Polymer, 38, 6145 (1997)