On the mechanical properties of poly(ethylene terephthalate). Force-field parametrization and conformational analysis for the prediction of the crystal moduli

Journal of Polymer Science, Part B: Polymer Physics

Volumn 34, Issue 5, 1996, Pages 963-973

  Alemán, Carlos ^a   Muǹoz Cuerra, Sebastián ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

Author keywords

Crystal modulus; Forcefield parametrization; Mechanical properties; Poly(ethylene terephthalate)

Indexed keywords

EID: 0001243312     PISSN: 08876266     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-0488(19960415)34:5<963::AID-POLB14>3.0.CO;2-9     Document Type: Article

References (60)

1. U. Burket, N. L. Allinger, in Molecular Mechanics, ACS Monograph, M. C. Caserio (ed.), American Chemical Society, Washington DC, 1982.
2. For a recent review see: M. Orozco, C. Alemán, and F. J. Luque, Models Chem., 130, 695 (1993).
3. J. Kao and D. Leister, J. Am. Chem. Soc., 110, 7286 (1988).
4. D. M. Schur, Y. H. Yuh, and D. R. Dalton, J. Org. Chem., 54, 3779 (1989).
5. G. D. Smith and R. H. Boyd, Macromolecules, 23, 1527 (1990).
6. N. L. Allinger, M. Rahman, and J.-H. Lu, J. Am. Chem. Soc., 112, 8293 (1990).
7. J.-H. Lu and N. L. Allinger, J. Comput. Chem., 12, 186 (1991).
8. J. M. J. Tronchet and I. Mumaron, Int. J. Biol. Macromol, 15,69 (1993).
9. J. Van Rueten, R. J. Meier, C. Hahn, T. Mosell, A. Sariban, and K. Brickman, Macromolecules, 26, 1555 (1993).
10. T. M. Glennon, Y.-J. Zheng, S. M. Le Grand, B. A. Shutzberg, and K. M. Merz, J. Comput. Chem., 9, 1019 (1994).
11. M. J. Hwang, T. P. Stockfisch, and A. T. Hagler, J. Am. Chem. Soc., 116, 2515 (1994).
12. C. Alemán and M. Orozco, Biopolymers, 34, 941 (1994).
13. H. Sun, J. Comput. Chem., 15, 6752 (1994).
14. J. M. Goodmar, J. James, and A. Whiting, J. Chem. Soc. Perkin Trans., 2, 109 (1994).
15. C. Alemán and J. Puiggalí, J. Org. Chem., 60, 910 (1995).
16. K. Tashiro and H. Tadokoro, Macromolecules, 14, 781 (1981).
17. D. N. Theodorou and U. W. Suter, Macromolecules, 18, 1467 (1985).
18. D. N. Theodorou and U. W. Suter, Macromolecules, 19, 139 (1986).
19. D. N. Theodorou and U. W. Suter, Macromolecules, 19, 379 (1986).
20. (a) R. A. Sorensen, W. B. Liau, R. H. Boyd, Macromolecules, 21, 194 (1988);
21. (b) R. H. Boyd and P. V. P. Pant, Macromolecules, 24, 4073 (1991).
22. For a recent review see: D. T. Grubb, in Materials Science and Technology, Vol. 12, R. W. Cahn, P. Haasen, and E. J. Kramer (eds.), 1993, pp. 301-356.
23. T. Raaska, S. Niemela, and F. Suldholm, Macromolecules, 27, 5751 (1994).
24. T. M. Nicholson, G. R. Davies, and I. M. Ward, Polymer, 35, 4259 (1994).
25. K. Tashiro, M. Kobasashi, and N. Tadokoro, Macromolecules, 10, 413 (1977).
26. S. Blonski and W. Bronstow, J. Chem. Phys., 95, 2890 (1995).
27. R. de P. Daubeny, C. W. Bunn, and C. J. Brown, Proc. R. Soc. Lond. A, 266, 531 (1954).
28. (a) R. Bonart, Kolloid Z., 210, 16 (1966);
29. (b) R. Bonart, Kolloid Z., 213, 1 (1966).
30. (a) F. Auriemma, P. Corradini, C. De Rosa, G. Guerra, V. Petraccone, R. Bianchi, and G. Di Dino, Macromolecules, 25, 2490 (1992);
31. (b) M. J. Napolitano and A. Moet, J. Appl. Polym. Sci., 34, 1285(1987).
32. S. Fakirov and M. Eustatiev, Polymer, 31, 431 (1990).
33. T. Thistlehwaite, R. Jakeways, and I. M. Ward, Polymer, 29, 61 (1988).
34. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).
35. S. Olivella, QCPE Bull., 4, 109 (1984). Extended by S. Olivella and J. M. Bofill (1990).
36. J. J. P. Stewart, QCPE Bull., 3, 101 (1983).
37. C. Alemán, E. I. Canela, R. Franco, and M. Orozco, J. Comput. Chem., 12, 664 (1991).
38. F. J. Luque, M. Orozco, MOPETE and MOTODO computer programs. Universitat de Barcelona, Barcelona, 1991.
39. P. A. Kollman, AMBER 3.0.A computer program. University of California, San Francisco, 1990.
40. ij is the distance between the atoms i and j.
41. S. J. Weiner, P. A. Kollman, D. T. Nguyen, D. A. Case, J. Comput. Chem., 7, 230 (1990).
42. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, and G. Alagona, J. Am. Chem. Soc., 106, 765 (1984).
43. (a) J. Bella, C. Alemán, C. Alegre, J. M. Fernández-Santín, and J. A. Subirana, Macromolecules, 25, 5225 (1992) ;
44. (b) C. Alemán, J. Bella, and J. J. Pérez, Polymer, 35, 2596 (1994);
45. (c) F. López-Carrasquero, A. Martinez de Ilarduya, C. Alemán, M. García-Alvarez, and S. Muñoz-Guerra, Macromol. Chem. Phys., 196, 253 (1995).
46. (a) C. Alemán, J. A. Subirana, and J. J. Pérez, Biopolymers, 32, 621 (1992);
47. (b) C. Alemán and J. J. Pérez, Biopolymers, 33, 1811 (1993).
48. C. Alemán and M. Orozco, J. Comp. Aided Mal. Design, 6, 331 (1992).
49. J. Pranata and W. L. Jorgensen, J. Am. Chem. Soc., 113, 9483 (1991).
50. D. P. Pearlman and S. H. Kim, Biopolymers, 24, 327 (1985).
51. F. A. Momany, J. Phys. Chem., 82, 592 (1978).
52. G. C. Ferenczy, C. A. Reynolds, and W. G. Richards, J. Comput. Chem., 11, 159 (1990).
53. C. Alhambra, F. J. Luque, and M. Orozco, J. Comput. Chem., 15, 12 (1994).
54. M. Connolly, QCPE Bull., 1, 75 (1981).
55. U. C. Singh and P. A. Kollman, J. Comput. Chem., 5, 129 (1984).
56. M. Orozco and F. J. Luque, J. Comp. Aided Mol. Design, 4, 411 (1990).
57. T. J. O'Donnell, S. N. Rao, K. Koecher, Y. C. Martin, and B. Eccler, J. Comput. Chem., 12, 209 (1991).
58. F. J. Boerio and S. K. Bahl, Spectr. Acta, A, 32, 987 (1976).
59. H. Nakamura and N. Go, Int. J. Pept. Protein Res., 25, 232 (1985).
60. S. L. Mayo, B. D. Olafson, and W. A. Goddard, J. Phys. Chem., 94, 8897 (1990).