Atomistic simulation and molecular dynamics of model systems for perfluorinated ionomer membranes

Physical Chemistry Chemical Physics

Volumn 1, Issue 20, 1999, Pages 4855-4863

  Elliott, James A ^c   Hanna, Simon ^a   Elliott, Alice M S ^b   Cooley, Graham E ^b  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b National Power Plc   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

PERFLUORO COMPOUND;

ARTICLE; ARTIFICIAL MEMBRANE; ELECTROCHEMISTRY; ION EXCHANGE; MEMBRANE MODEL; MOLECULAR DYNAMICS;

EID: 0033569399     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a905267d     Document Type: Article

References (29)

1. M. F. Hoover, J. Polym. Sci.: Polym. Symp., 1974, 45, 1.
2. A. Eisenberg, J. Polym. Sci.: Polym. Symp., 1974, 45, 99.
3. H. L. Yeager and A. Steck, J. Electrochem. Soc., 1981, 128, 1880.
4. H. L. Yeager, B. O'dell and Z. Twardowski, J. Electrochem. Soc., 1982, 129, 85.
5. N. G. Boyle, V. J. McBrierty and D. C. Douglass, Macromolecules, 1983, 16, 75.
6. N. G. Boyle, V. J. McBrierty and A. Eisenberg, Macromolecules, 1983, 16, 80.
7. S. Schlick, G. Gebel, M. Pineri and F. Volino, Macromolecules, 1991, 24, 3517.
8. S. R. Lowry and K. A. Mauritz, J. Am. Chem. Soc., 1980, 102, 4665.
9. M. Falk, Can. J. Chem., 1980, 58, 1495.
10. E. J. Roche, M. Pineri, R. Duplessix and A. M. Levelut, J. Polym. Sci.: Polym. Phys. Ed., 1981, 19, 1.
11. T. D. Gierke, G. E. Munn and F. C. Wilson, J. Polym. Sci.: Polym. Phys. Ed., 1981, 19, 1687.
12. S. Neyertz and D. Brown, Electrochim. Acta, 1998, 43, 1343.
13. J. Ennari, M. Elomaa and F. Sundholm, Polymer, 1999, 40, 5035.
14. M. A. F. Robertson and H. L. Yeager, in Ionomers, ed. M. R. Tant, K. A. Mauritz and G. L. Wilkes, Chapman and Hall, London, 1997, ch. 7.
15. 2 modelling environment version 3.5, 1995, Molecular Simulations Inc., 240/250 The Quorum, Barnwell Road, Cambridge, CB5 8HE, UK.
16. J. J. P. Stewart, J. Comput.-aided Mol. Des., 1990, 4, 1.
17. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey and M. L. Klein, J. Chem. Phys., 1983, 79, 926.
18. M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford University Press, Oxford, 1987.
19. S. L. Mayo, B. D. Olafson and W. A. Goddard, J. Phys. Chem., 1990, 94, 8897.
20. D. B. Holt, B. L. Farmer, K. S. Macturk and R. K. Eby, Polymer, 1996, 37, 1847.
21. A. R. Leach, Molecular modelling: principles and applications, Addison Wesley, Longman, Harlow, Essex, 1996.
22. DL_POLY is a package of molecular simulation routines written by W. Smith and T. R. Forester, copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory at Daresbury, Nr. Warrington, 1996.
23. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. Dinola and J. R. Haak, J. Chem. Phys., 1984, 81, 3684.
24. F. Müller-Plathe, Acta Polym., 1994, 45, 259.
25. W. Y. Hsu and T. D. Gierke, J. Membrane Sci., 1983, 13, 307.
26. M. L. Connolly, Science, 1983, 221, 709.
27. M. L. Connolly, J. Appl. Crystallogr., 1983, 16, 548.
28. M. Fujimura, T. Hashimoto and H. Kawai, Macromolecules, 1981, 14, 5, 1309.
29. J. A. Elliott, PhD Thesis, University of Bristol, 1998.