Structure and mobility of polyethylene terephthalate: A molecular dynamics simulation study

Macromolecules

Volumn 42, Issue 21, 2009, Pages 8241-8250

  Eslami, Hossein ^a,b   Müller Plathe, Florian ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b PERSIAN GULF UNIVERSITY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN-ENDS; CHARACTERISTIC RATIO; CORRELATION FUNCTION; END GROUPS; FORCE FIELDS; FUNCTION OF PRESSURE; GLASS TRANSITION TEMPERATURE; GLASSY STATE; LOCAL DYNAMICS; LONG CHAINS; MOLECULAR DYNAMICS SIMULATIONS; PHENYLENE GROUPS; POLYMER BACKBONES; POLYMER SEGMENTS; PRESSURE RANGES; PRESSURE-VOLUME-TEMPERATURE PROPERTIES; ROUSE MODEL; TIME ASYMPTOTIC; TIME-SCALES;

ACTIVATION ENERGY; AROMATIC COMPOUNDS; ETHYLENE; ETHYLENE GLYCOL; GLASS; MOLECULAR DYNAMICS; POLYETHYLENE TEREPHTHALATES; SIMULATORS; SUPERCONDUCTING TRANSITION TEMPERATURE; THERMOPLASTICS;

GLASS TRANSITION;

EID: 70449435908     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma901780e     Document Type: Article

References (69)

1. Mastio, D. Plastics World 1991, 55, 59.
2. Gupta, V. B.; Bashir, Z. In PET fibers, films, and bottles. Handbook of Thermoplastic Polyesters; Fakirov, S., Ed.; Wiley-VCH: Weinheim, Germany, 2002; Vol.1, p 317.
3. Pegoretti, A.; Penati, A. Polymer 2004, 45, 7995.
4. Paci, M.; La Mantia, F. P. Polym. Degrad. Stab. 1998, 61, 417.
5. Schmidt-Rohr, K.; Hu, W.; Zumbulyadis, N. Science 1998, 280, 714.
6. Vigier, G.; Tatibouet, J.; Benatmane, A.; Vassoille, R. Colloid Polym. Sci. 1992, 270, 1182.
7. Ezquerra, T. A.; Balta-Calleja, F. J.; Zachmann, H. G. Polymer 1994, 35, 12.
8. Bravard, S. P.; Boyd, R. H. Macromolecules 2003, 36, 741.
9. Alvarez, C.; Sics, I.; Nogales, A.; Denchev, Z.; Funari, S. S.; Ezquerra, T. A. Polymer 2004, 45, 3953.
10. Diego, J. A.; Canadas, J. A.; Mudarra, M.; Belana, J. Polymer 1999, 40, 5355.
11. Alves, N.M.; Mano, J. F.; Balaguer, E.; Duenas, J. M. M.; Ribells, J. L. G. Polymer 2002, 43, 4111.
12. Coburn, J. C.; Boyd, R. H. Macromolecules 1986, 19, 2238.
13. Groeninckx, G.; Reynaers, H.; Berghmans, H.; Smets, G. J. Polym. Sci., Polym. Phys. 1980, 18, 3111.
14. Monserrat, S.; Cortes, P. J. Mater. Sci. 1995, 30, 1790.
15. Dobbertin, J.; Hensel, A.; Schick, C. J. Therm. Anal. 1996, 47, 1027.
16. Jonas, A. M.; Russell, T. P.; Yoon, D. Y. Colloid Polym. Sci. 1994, 272, 1344.
17. Santa Cruz, C.; Stribeck, N.; Zachmann, H. G.; Balta-Calleja, F. J. Macromolecules 1991, 24, 5980.
18. Ivanov, D. A.; Amalou, Z.; Magonov, S. N. Macromolecules 2001, 34, 8944.
19. Tanaka, A.; Sawada, K.; Ishida, Y. J. Polym. Sci.: Polym. Phys. 1974, 12, 2157.
20. Auriemma, F.; Corradini, P.; Guerra, G.; Vacatello, M. Macromol. Theory Simul. 1995, 4, 165.
21. Taylor, D. J. R.; Stepto, R. F. T.; Bleackley, M.; Ward, I. M. Phys. Chem. Chem. Phys. 1999, 1, 2065.
22. Cail, J. I.; Stepto, R. F. T.; Taylor, D. J. R.; Jones, R. A.; Ward, I. M. Phys. Chem. Chem. Phys. 2000, 2, 4361.
23. Chen, J.; Zhang, L. Eur. Polym. J. 2004, 40, 2547.
24. Kamio, K.; Moorthi, K.; Theodorou, D. N. Macromolecules 2007, 40, 710.
25. Hedenqvist, M. S.; Bharadwaj, R.; Boyd, R. H. Macromolecules 1998, 31, 1556.
26. Boyd, S. U.; Boyd, R. H. Macromolecules 2001, 34, 7219.
27. Zoller, P.; Bolli, P. J. Macromol. Sci. Phys. 1980, B18, 555.
28. Reddish, W. Trans. Faraday Soc. 1950, 46, 459.
29. Bharadwaj, R. K.; Boyd, R. H. Polymer 1999, 40, 4229.
30. Shanks, R.; Pavel, D. Mol. Simul. 2002, 28, 939.
31. Pavel, D.; Shanks, R. Polymer 2005, 46, 6135.
32. Karayiannis, N. C.; Mavrantzas, V. G.; Theodorou, D. N. Macromolecules 2004, 37, 2978.
33. Hofmann, D.; Fritz, L.; Ulbrich, J.; Schepers, C.; Böhning, M. Macromol. Theory Simul. 2000, 9, 293.
34. Hofmann, D.; Heuchel, M.; Yampolskii, Y.; Khotimskii, V.; Shantarovich, V. Macromolecules 2002, 35, 2129.
35. Williams, A. D.; Flory, P. J. J. Polym. Sci., Part A2 1967, 5, 417.
36. Krigbaum, W. R. J. Polym. Sci. 1958, 28, 213.
37. Krigbaum, W. R. J. Polym. Sci. 1955, 18, 315.
38. Wallach, M. L. Makromol. Chem. 1967, 103, 19.
39. Aharoni, S. M. Makromol. Chem. 1978, 179, 1867.
40. Meyerhoff, G.; Shimotsuma, S. Makromol. Chem. 1970, 135, 195.
41. Tuzar, Z.; Vosicky, V.; Bohdanecky, M. Makromol. Chem. 1979, 180, 1399.
42. Gilmer, J. W.; Wiswe, D.; Zachmann, H. G.; Kugler, J.; Fischer, E.W. Polymer 1986, 27, 1391.
43. Sasanuma, Y. Macromolecules 2009, 42, 2854.
44. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
45. Allinger, N. L.; Zhu, Z. Q. S.; Chen, K. J. Am. Chem. Soc. 1992, 114, 6120.
46. Heffinger, C. J.; Schmidt, P. G. J. Appl. Polym. Sci. 1965, 9, 2661.
47. Cunningham, A.; Ward, I. M.; Willis, A.; Zichy, V. Polymer 1974, 15, 749.
48. Yazdanian, M.; Ward, I. M. Polymer 1985, 26, 1779.
49. Shen, D.; Long, F.; Wen, Z.; Qian, R. Makromol. Chem. 1991, 192, 301.
50. Spiby, P.; O'Neill, M. A.; Duckett, R. A.; Ward, I. M. Polymer 1992, 33, 4479.
51. Guévremont, J.; Ajji, A.; Cole, K. C.; Dumoulin, M. M. Polymer 1995, 36, 2285.
52. Rodriguez-Cabello, J. C.; Merino, J. C.; Quintanilla, L.; Pastor, J. M. J. Appl. Polym. Sci. 1996, 62, 1953.
53. Abe, A.; Furuya, H.; Mitra, M. K.; Hiejima, T. Comput. Theor. Polym. Sci. 1998, 8, 253.
54. Smith, G. D.; Yoon, D. Y.; Jaffe, R. L. Macromolecules 1993, 26, 5213.
55. Müller-Plathe, F. Comput. Phys. Commun. 1993, 78, 77.
56. Tarmyshov, K.; Müller-Plathe, F. J. Chem. Inf. Mod. 2005, 45, 1943.
57. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1987.
58. Kloppers, M. J.; Bellucci, F.; Latanision, R. M.; Brennan, J. E. J. Appl. Polym. Sci. 1993, 48, 2197.
59. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1997, 23, 327.
60. Müller-Plathe, F.; Brown, D. Comput. Phys. Commun. 1991, 64, 7.
61. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNoIa, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
62. Gufta, M. R.; Yeh, G. S. Y. J. Macromol. Sci. Phys. 1978, B15, 119.
63. Sasanuma, Y.; Suzuki, N. Macromolecules 2009 (on web).
64. Müller-Plathe, F. Macromolecules 1996, 29, 4782.
65. Williams, G.; Watt, D. C. Trans. Faraday Soc 1970, 66, 80.
66. Bartos, J.; Hlouskova, Z.; Vulpius, G. Colloid Polym. Sci. 1992, 270, 229.
67. McGonigle, E. A.; Daly, G. H.; Jenkins, S. D.; Liggat, J. J.; Pethrick, R. A. Macromolecules 2000, 33, 480.
68. Maxwell, A. S.; Monnerie, L.; Ward, I. N. Polymer 1998, 39, 6851.
69. Lyulin, A. V.; Michels, M. A. J. Macromolecules 2002, 35, 1463.