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

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

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