Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations

Journal of Physical Chemistry B

Volumn 111, Issue 12, 2007, Pages 3151-3166

  Cozmuta, Ioana ^a,b   Blanco, Mario ^b   Goddard III, William A ^b  

^a NASA AMES RESEARCH CENTER   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIFFUSION; GASES; MOLECULAR DYNAMICS; MONTE CARLO METHODS; POLYMERIC MEMBRANES;

GAS SORPTION; INDUSTRIAL PROCESSES; PERMEABILITY PROPERTIES;

SORPTION;

EID: 34147097444     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062942h     Document Type: Article

References (29)

1. Permeability and other film properties of plastic and elastomers; Plastic Design Library: Norwich, NY, 1995.
2. A similar expression of permeability can be derived for the permeant being a liquid.
3. Neyertz, S.; Douanne, A.; Brown, D. Macromolecules. 2005, 38, 10286.
4. Kucukpinar, E. and Doruker, P. Polymer 2003, 44, 3607.
5. Hu, N. and Fried, J. R. Polymer 2005, 46, 4330.
6. Economou, I. G. Fluid Phase Equilib. 2005, 228, 15.
7. Kashilara, S.; Iotov, M.; Dasgupta, S.; Gao, G.; Belmares, M.; Goddard, W. A. Unpublished data.
8. Cerius2 MSI manual, Accelrys: San Diego, CA, April 1997.
9. As for PET, the number of atoms in the polymeric chain is larger than that of the other polymers; a 5-mer instead of a 20-mer, having the same number of atoms as the 20-mers of PP, PCTFE, PVDC, and PVOH was constructed. Due to the presence of chiral centers, for PP and PCTFE, syndiotactic samples were built.
10. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. J. Phys. Chem. 1990, 94, 8897.
11. Hildebrand, J. H. The Solubility of Non-Electrolytes, Reinhold Publications Corporation: New York, 1936.
12. Blanco, M. J. Comput. Chem. 2004, 25, 1814.
13. Polymer Handbook, 4th ed; Brandrup, J., Immergut, E. H., Grulke, E. A., Eds.; John Wiley & Sons Inc.: New York, 1999.
14. Muller-Plathe, F. Macromolecules 1991, 24, 6475.
15. Stanett, V. T. Adv. Polym. Sci. 1978, 32, 69.
16. Vasile, C. Handbook of polyolefins; Marcel Dekker: New York, 2000.
17. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. N.; Teller, E. J. Chem. Phys. 1953, 21, 1087.
18. Allen, M. P.; Tildesley, D. J. Computer simulation of liquids, Clarendon Press: Oxford, U.K., 1987.
19. Bezus, A. G.; Kiselev, A.V.; Lppatkin, A.A.; Pham Quang, Du, J. Chem. Soc., Faraday Trans. 1978, 2, 74-367.
20. Durill, P. L.; Griskey, R. G. AIChE J. 1996, 12, 1147.
21. Sato, Y. Fluid Phase Equilib, 1999, 162, 261.
22. Stern, S. A.; Mullhaupt, J. T.; Gareis, P. J. AIChE J. 1969, 15, 64.
23. Reid, R.C. The properties of gases and liquids, 4th ed.; McGraw-Hill: New York, 1987.
24. http://www.diffusion-polymers.com/Gas%20Diffusion.htm.
25. Vaia, R. A.; Giannelis, E. P. MRS Bulletin, May 2001.
26. P (includes isolated voids in the polymer matrix). A probe radius of 1.2 Å was used in the present study.
27. Strachan, A.; Cozmuta, I.; Blanco, M.; Goddard, W. A. Multi-scale, hierarchical modeling of membrane barrier properties, Technical Report; Avery Dennison: August 2001.
28. Barton, A. F. M. CRC handbook of polymer-liquid interaction parameters and solubility parameters; CRC Press: New York, 1990.
29. Supaphol, P.; Spuiell, J. E.; Lin, J. S. Polym. Int. 2000, 49, 1473.