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Prediction of Gas Permeability by Molecular Simulation

  • Yoo, Jae ik (Department of Technical Support, Korea Simulation Technologies) ;
  • Jiang, Yufei (Elastomer Lab, Department of Materials Science and Engineering, Polymer Science and Engineering, Gyeongsang National University) ;
  • Kim, Jin Kuk (Elastomer Lab, Department of Materials Science and Engineering, Polymer Science and Engineering, Gyeongsang National University)
  • Received : 2019.06.12
  • Accepted : 2019.07.29
  • Published : 2019.09.30

Abstract

The research and development of high-performance polymer materials with excellent gas barrier properties has gained considerable attention from the viewpoint of expanding their applications in various fields, including tire automobile parts and the polymer film industry. Natural rubber (NR) has been widely used as a rubber material in real-life, but its application is limited owing to its poor gas barrier properties. In this paper, we study the gas barrier properties of NR, epoxidized natural rubber (ENR), and their blend compositions by using molecular simulation. The results show that ENR-50 has superior oxygen barrier properties than those of NR. Moreover, the oxygen barrier properties of a blend of NR/ENR-50 improve with increasing volume fraction of ENR-50. The trend of improved oxygen barrier properties of NR, ENR-50, and their blend is in good agreement with experimental observations.

Acknowledgement

Grant : Development of Manufacturing Technology of High Barrier Elastomeric material

Supported by : KEIT

References

  1. Y. Tamai, "Molecular Simulation of Permeation of Small Penetrants through Membranes. 1. Diffusion Coefficients", Macromolecules, 27, 4498 (1994). https://doi.org/10.1021/ma00094a011
  2. Y. Tamai, H. Tanaka, and K. Nakanishi, "Molecular Simulation of Permeation of Small Penetrants through Membranes. 2. Solubilities", Macromolecules, 28, 2544 (1995). https://doi.org/10.1021/ma00111a058
  3. R. C. Dutta and S. K. Bhatia, "Transport Diffusion of Light Gases in Polyethylene Using Atomistic Simulations", Langmuir, 33, 936 (2017). https://doi.org/10.1021/acs.langmuir.6b04037
  4. L. R. Anderson, Q. Yang, and A. M. Ediger, "Comparing gas transport in three polymers via molecular dynamics simulation", Physical Chemistry Chemical Physics, 20, 22123 (2018). https://doi.org/10.1039/C8CP02829J
  5. C. W. Wang, P. Jagirdar, S. Naserifar, and M. Sahimi, "Molecular Simulation Study of Gas Solubility and Diffusion in a Polymer-Boron Nitride Nanotube Composite", The Journal of Physical Chemistry B, 120, 1273 (2016). https://doi.org/10.1021/acs.jpcb.5b10493
  6. H. Eslami and F. Muller-Plathe, "Molecular Dynamics Simulation of Sorption of Gases in Polystyrene", Macromolecules, 40, 6413 (2007). https://doi.org/10.1021/ma070697+
  7. G. Marque, S. Neyertz, J. Verdu, V. Prunier, and D. Brown, "Molecular Dynamics Simulation Study of Water in Amorphous Kapton", Macromolecules, 41, 3349 (2008). https://doi.org/10.1021/ma702173j
  8. G. L. Deitrick, L. E. Scriven, and H. T. Davis, "Efficient molecular simulation of chemical potentials", The Journal of Chemical Physics, 90, 2370 (1989). https://doi.org/10.1063/1.455979
  9. J-OCTA, JSOL Corporation, http://www.j-octa.com
  10. J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, "Development and Testing of a General Amber Force Field", Journal of Computational Chemistry, 25, 1157 (2004). https://doi.org/10.1002/jcc.20035
  11. M. Fukuda, "Solubilities of small molecules in polyethylene evaluated by a test-particle-insertion method", Journal of Chemical Physics, 112, 478 (2000). https://doi.org/10.1063/1.480594
  12. T. Johnson and S. Thomas, "Nitrogen/oxygen permeability of natural rubber, epoxidised natural rubber and natural rubber/epoxidised natural rubber blends", Polymer, 40, 3223 (1999). https://doi.org/10.1016/S0032-3861(98)00528-X