Simulation of dense amorphous polymers by generating representative atomistic models

Journal of Chemical Physics

Volumn 119, Issue 5, 2003, Pages 2915-2922

  Curcó, David ^a   Alemán, Carlos ^b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; STRAIN;

AMORPHOUS POLYMERS;

POLYETHYLENES;

EID: 0041510595     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1587120     Document Type: Article

References (39)

1. E. Leontidis, B. Forrest, A. H. Widmann, and U. W. Suter, J. Chem. Soc., Faraday Trans. 91, 2355 (1995).
2. R. F. Fedors, Polym. Eng. Sci. 14, 147 (1974).
3. D. W. van Krevelen, Properties of Polymers, Their Estimation and Correlation with Chemical Structure, 3rd ed. (Elsevier, Amsterdam, 1990).
4. J. Bicerano, Prediction of Polymer Properties, 2nd ed. (Dekker, New York, 1993).
5. D. N. Theodorou and U. W. Suter, Macromolecules 18, 1467 (1985).
6. J. H. R. Clarke and D. Brown, Mol. Simul. 3, 27 (1989).
7. P. J. Flory, Statistical Mechanics of Chain Molecules (Hanser, New York, 1989).
8. F. Müller-Plathe, S. C. Rogers, and W. F. van Gunsteren, J. Chem. Phys. 98, 9895 (1993).
9. J. I. McKechnie, D. Brown, and J. H. R. Clarke, Macromolecules 25, 1562 (1992).
10. A. A. Gusev, M. M. Zehnder, and U. W. Suter, Macromolecules 27, 615 (1994).
11. N. F. A. van der Vegt, W. J. Briels, M. Wessling, and H. Strathmann, J. Chem. Phys. 105, 8849 (1996).
12. M. Kotelyanskii, N. J. Wagner, and M. E. Paulatis, Macromolecules 29, 8497 (1996).
13. M. Müller, J. Nievergelt, S. Santos, and U. W. Suter, J. Chem. Phys. 114, 9764 (2001).
14. S. Santos, U. W. Suter, M. Müller, and J. Nievergelt, J. Chem. Phys. 114, 9772 (2001).
15. G. S. Grest and K. Kremer, J. Phys. (Paris) 51, 2829 (1990).
16. E. R. Dueling, K. Kremer, and G. S. Grest, J. Chem. Phys. 101, 8169 (1994).
17. W. Tchsop, K. Kremer, O. Hahn, J. Batoulus, and T. Berger, Acta Polym. 49, 61 (1998).
18. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 104, 4788 (1996).
19. J.-L. Faulon, J. Comput. Chem. 22, 580 (2001).
20. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986).
21. A. S. Michaels, and H. J. Bixler, J. Polym. Sci. 50, 393 (1961).
22. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
23. H. C. Anderse, J. Comput. Phys. 52, 24 (1983).
24. B. Widom, J. Phys. Chem. 86, 869 (1982).
25. B. Widom, J. Chem. Phys. 39, 2808 (1963).
26. J. L. Budzien, J. D. McCoy, R. A. LaViolette, and E. S. Peterson, Macromolecules 31, 6669 (1998).
27. F. Müller-Plathe, S. C. Rogers, and W. F. van Gunsteren, J. Chem. Phys. 98, 9895 (1993).
28. S. M. Li, J. Biomed. Mater. Res. 48, 342 (1999).
29. M. Kellomaki, H. Niiramen, K. Puumanen, N. Ashammakhi, T. Waris, and P. Tormala, Biomaterials 21, 2495 (2000).
30. P. Mainil-Varlet, C. Hauke, V. Maquet, G. Printzen, S. Arens, T. Schaffner, R. Jerome, S. Perren, and U. Schlegel, J. Biomed. Mater. Res. 54, 335 (2001).
31. L. Calandrelli, B. Immirzi, M. Malinconico, M. G. Volpe, A. Oliva, and F. Della Ragione, Polymer 41, 8027 (2000).
32. E. King and R. E. Cameron, J. Appl. Polym. Sci. 66, 1681 (1997).
33. M. Hiljanen-Vainio, P. Varpomaa, J. Sappälä, and P. Törmälä, Macromol. Chem. Phys. 197, 1503 (1996).
34. J. Blomqvist, B. Mannfors, and L.-O. Pietilä, Polymer 43, 4571 (2002).
35. A. Schindler and D. Harper, J. Polym. Sci., Polym. Chem. Ed. 17, 2593 (1979).
36. J. Blomqvist, B. Mannfors, and L.-O. Pietilä, J. Mol. Struct.: THEOCHEM 531, 359 (2000).
37. M. Epple and O. Hergnerg, J. Mater. Chem. 7, 1037 (1997).
38. D. W. Grijpma, J. P. Pennings, and A. J. Pennings, Colloid Polym. Sci. 9, 1068 (1994).
39. H. Tsuji and K. Sumida, J. Appl. Polym. Sci. 79, 1582 (2001).