Molecular simulation and experimental study of substituted polyacetylenes: Fractional free volume, cavity size distributions and diffusion coefficients

Journal of Physical Chemistry B

Volumn 110, Issue 25, 2006, Pages 12666-12672

  Wang, Xiao Yan ^a   Raharjo, Roy D ^a   Lee, Hyuck J ^a   Lu, Ying ^a   Freeman, B D ^a   Sanchez, I C ^a,b  

^a The University of Texas at Austin   (United States)

^b Korea Institute of Science and Technology Information (KISTI)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; ALGORITHMS; CAVITATION; COMPUTER SIMULATION; DIFFUSION; KETONES; MOLECULAR DYNAMICS;

DIFFUSION COEFFICIENTS; GAS PERMEABILITIES; GLASSY POLYMERS; POLYSULFONE;

POLYACETYLENES;

EID: 33746576127     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp060234q     Document Type: Article

References (32)

1. Masuda, T.; Higashimura, T. Adv. Polym. Sci. 1987, 81, 121.
2. Masuda, T.; Higashimura, T. ACS Adv. Chem. Ser. 1990, No. 224, 641.
3. Toy, L. G.; Nagai, K.; Freeman, B. D.; Pinnau, I.; He, Z.; Masuda, T.; Teraguchi, M.; Yampolskii, Y. P. Macromolecules 2000, 33, 2516-2524.
4. Merkel, T. C.; Bondar, V.; Nagai, K.; Freeman, B. D. J. Polym. Sci.: Part B: Polym. Phys. 2000, 38, 273-296.
5. Pinnau, I.; Casillas, C. G.; Morisato, A.; Freeman, B. D. J. Polym. Sci.: Part B: Polym. Phys. 1996, 34, 2613-2621.
6. Nagai, K.; Nakagawa, T. J. Membr. Sci. 1995, 105, 261-272.
7. Teraguchi, M.; Masuda, T. Macromolecules 2002, 35, 1149-1151.
8. Raharjo, R. D.; Lee, H. J.; Freeman, B. D.; Masuda, T.; Sakaguchi, T. Polymer 2005, 46, 6316-6324.
9. Shantarovich, V. P.; Kevdina, I. B.; Yampolskii, Y. P.; Alentiev, A. Y. Macromolecules 2000, 33, 7453-7466.
10. Victor, J. G.; Torkelson, J. M. Macromolecules 1987, 20, 2241-2250.
11. Sastry, S.; Truskett, T. M.; Debenedetti, P. G.; Torquato, S.; Stillinger, F. H. Mol. Phys. 1998, 95, 289.
12. Arizzi, S.; Mott, P. H.; Suter, W. J. Polym. Sci.: Part B: Polym. Phys. 1992; 30, 415.
13. in 't Veld, P. J.; Stone, M. T.; Truskett, T. M.; Sanchez, I. C. J. Phys. Chem. B 2000, 104, 12028-12034.
14. Wang, X. Y.; Lee, K. M.; Lu, Y.; Stone, M. T.; Sanchez, I. C.; Freeman, B. D. Polymer 2004, 45, 3907-3912.
15. Wang, X. Y.; Lee, K. M.; Lu, Y.; Stone, M. T.; Sanchez, I. C.; Freeman, B. D. In New Polymeric Materials, ACS Symposium Series 916; Korugic-Karasz, L. S., MacKnight, W. J., Martuscelli, E., Eds.; American Chemical Society: Washington, DC, 2005.
16. Wang, X. Y.; in 't Veld, P. J.; Lu, Y.; Sanchez, I. C.; Freeman, B. D. Polymer 2005, 46, 9155-9161.
17. Nakagawa, T. In Polymeric Gas separation Membranes, 1st ed.; Paul, D. R., Yampol'skii, Y. P. Eds.; CRC: Boca Raton, FL, 1994; p 155.
18. Kestinn, R. E.; Fritzsche, A. K. Polymeric Gas separation Membranes, Wiley-Interscience Publication: New York, 1993.
19. Frenkel, D.; Smit, B. Understanding Molecular Simulation, 2nd ed.; Academic Press: New York, 1996
20. Stone, M. T.; in 't Veld, P. J.; Lu, Y.; Sanchez, I. C. Mol. Phys. 2002, 100, 2773-2782.
21. Sanchez, I. C.; Rodgers, P. A. Pure Appl. Chem. 1990, 62, 2107-2114.
22. Rodgers, P. A.; Sanchez, I. C. J. Polym. Sci., Part B: Polym. Phys. 1993, 31, 273-277.
23. Materials Studio is a package developed by Accelrys Inc., http://www.accelrys.com/, San Diego, CA, 2002.
24. Sun, H. J. Phys. Chem. B 1998, 102, 7338-7364.
25. Charati, S. G.; Stern, S. A. Macromolecules 1998, 31, 5529-5535.
26. Stern, S. A.; Gareis, P. J.; Sinclair, T. F.; Mohr, P. H. J. Appl. Polym. Sci. 1963, 7, 2035-2051.
27. Koros, W. J.; Paul, D. R.; Rocha, A. A. J. Polym. Sci., Part B: Polym. Phys. 1976, 14, 687-702.
28. van Krevelen, W. D. Properties of Polymers, 3rd ed.; Elsevier: Amsterdam, 1997; p71.
29. Sanchez, I. C.; Cho, J. Polymer 1995, 36, 2929-2939.
30. Cohen, M. H.; Turnbull, D. J. J. Chem. Phys. 1959, 31, 1164-1169.
31. Thran, A.; Kroll, G.; Faupel, F. J. Polym. Sci., Part B: Polym. Phys. 1999, 37, 3344-3358.
32. Takeuchi H, Okazaki K. J. Chem. Phys. 1990, 92, 5643-5652.