Structurally realistic modeling of elastomers

Rubber Chemistry and Technology

Volumn 71, Issue 3, 1998, Pages 342-406

  Burkhart, Craig W ^a  

^a GOODYEAR TIRE AND RUBBER COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIFFUSION IN SOLIDS; EQUATIONS OF STATE OF SOLIDS; MATHEMATICAL MODELS; OXYGEN;

LARGE-SCALE POLYMER SYSTEMS;

SYNTHETIC RUBBER;

EID: 0032108326     PISSN: 00359475     EISSN: None     Source Type: Journal    
DOI: 10.5254/1.3538489     Document Type: Article

References (103)

1. D. Sayre, Acta Crystallogr. 5, 60 (1952).
2. J. P. Rychaert and A. Bellemans, J. Chem. Phys. Lett. 30, 23 (1975).
3. J. P. Rychaert and A. Bellemans, Faraday Discuss. Chem. Soc. 66, 95 (1978).
4. W. E. van Gunsteren and H. J. C. Berendsen, Angew. Chem. Int. Ed. Engl. 29, 992 (1990).
5. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
6. P. J. Flory, R. A. Orwoll, and A. Vrij, J. Amer. Chem. Soc. 86, 3515 (1964).
7. I. C. Sanchez and R. H. Lacombe, Macromolecules 11, 1145 (1978).
8. U. Burkert and N. L. Allinger, "Molecular Mechanics,"' ACS Monograph, no. 177, Washington DC, 1982.
9. A. J. Hopfinger, "Conformational Properties of Macromolecules," Academic, New York, 1973.
10. N. L. Allinger, J. Am. Chem. Soc. 99, 8127 (1977).
11. J. Hermans, H. J. C. Berendsen, W. F. van Gunsteren, and J. P. M. Postma, Biopolymers 23, 1513-1982.
12. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983).
13. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput., Chem. 7, 230 (1986).
14. W. L. Jorgensen and J. Tirado-Rives, J. Am. Chem. Soc. 110, 1657 (1988).
15. S. L. Mayo, B. D. Olafson, and W. A. Goddard III, J. Phys. Chem. 94, 9997 (1990).
16. A. K. Rappe', C. J. Casewit, K. S. Colwell W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
17. N. L. Allinger, Y. H. Yuh, and J.-H. Lei, J. Am. Chem. Soc. 111, 8551 (1989).
18. M. J. Hwang, T. P. Stockfisch, and A. T. Hagler, J. Am. Chem. Soc. 116, 2515 (1994).
19. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, "Numerical Methods in FORTRAN," 2nd ed., Cambridge University, New York, 1992.
20. N. L. Allinger, X. Zhou, and J. Bergsma, J Mol. Struct. (THEOCHEM) 312, 69 (1994).
21. R. L. Jaffe and G. D. Smith, Polym. Prepr., Am. Chem. Soc., Div. Polym. Chem. 36(1), 622 (1995).
22. M. V. Volkenstein, "Configurational Statistics of Polymer Chains," Wiley-Interscience, New York, 1963.
23. P. J. Flory, "Chain Statistics of Macromolecules, Interscience," New York, 1969.
24. A. Abe, R. L. Jernigan, and P. J. Flory, J. Am. Chem. Soc. 88, 631 (1966).
25. P. J. Flory, Macromolecules 7, 381 (1974).
26. P. J. Flory, J. Chem. Phys. 17, 303 (1949).
27. V. Galiatsatos, "Reviews of Computational Chemistry" D. Boyd and K. B. Lipkowitz, Eds., VCH, New York, 1995, v. 6, ch. 3, p. 149.
28. W. L. Mattice and U. W. Suter, "Conformational Theory of Large Molecules," Wiley, New York, 1994.
29. J. E. Mark, J. Am. Chem. Soc. 89, 6829 (1967).
30. Y. Abe and P. J. Flory, Macromolecules 4, 219 (1971).
31. U. W. Suter and H. Hocker, Makromol. Chem. 189, 1603 (1988).
32. K. Kajiwara and W. Burchard, Macromolecules 17, 2669 (1984).
33. J. E. Mark, J. Am. Chem. Soc. 88, 4354 (1966).
34. Y. Abe and P. J. Flory, Macromolecules 4, 230 (1971).
35. W. L. Mattice, Biopolymers 24, 2231 (1985).
36. P. R. Sundararajan, L. C. DeBolt, and P. J. Flory, Polym. Prepr., Am. Chem. Soc., Div, Polym. Chem. 14(1), 131 (1973).
37. P. J. Flory, P. R. Sundararajan, and L. C. DeBolt, J. Am. Chem. Soc. 96, 5015 ,(1974).
38. Z. Zhon and D. Van, J. Chem. Phys. 96, 4792 (1992).
39. G. Allegra, E. Benedetti, and C. Pedone, Macromolecules 3, 727 (1970).
40. R. H. Buyd and S. M. Breitling, Macromolecules 5, 279 (1972).
41. T. G. Fox and P. J. Flory, J. Am. Chem. Soc. 73, 1909 (1951).
42. U. W. Suter, E. Saiz, and P. J. Flory, Macromolecules 16, 1317 (1983).
43. L. C. DeBolt and U. W. Suter, Macromolecules 20, 1424 (1987).
44. H. Hayashi, P. J. Flory, and G. D. Wignall, Macromolecules 16, 1328 (1983).
45. M. Vacatello and D. Yoon, Macromolecules 25, 2502 (1992).
46. M. Mooney, J. Appl. Phys. 19, 434 (1948).
47. R. S. Rivlin, Philosoph. Trans. R. Soc. (London): A A 241, 379 (1948).
48. L. R. G. Treloar, "The Physics of Rubber Elasticity," Clarendon, Oxford, 1975.
49. J. E. Mark and J. G. Curro, J. Polym. Sci.: Polym. Phys. Ed. 23, 2629 (1985).
50. J. G. Curro and J. E. Mark, J. Chem. Phys. 80, 4521 (1984).
51. J E. Mark, Comput. Polym. Sci. 2, 135 (1992).
52. D. L. Beveridge and W. L. Jorgensen, Eds., "Computer Simulation of Chemical and Biomolecular Systems," Ann. NY Acad. Sci. 482 (1986).
53. M. P. Allen and D. J. Tildesley, "Computer Simulation of Liquids," Clarenden, Oxford, 1987.
54. K. Binder, Ed., "Applications of the Monte Carlo Method in Statistical Physics," 2nd ed., Springer, New York, 1987.
55. A. Rahman, Phys. Rev.: A 136, A405 (1964).
56. L. Verlet, Phys. Rev.: A 159, 98 (1967).
57. A. Baumgartner, Ann. Rev. Phys. Chem. 35, 419 (1984).
58. E. Helfand, Z. Wasserman, and T. A. Weber, Macromolecules 13, 526 (1980).
59. A. L. Rabinovitch, Int. Polym. Sci. Technol. 17, T/97 (1990).
60. A. L. Rabinovitch, Makromol. Chem. 192, 359 (1991).
61. R. L. Jernigan, "Dielectric Properties of Polymers," F. E. Karasz, Ed., Plenum, New York, 1972, p. 99.
62. I. Bahar, B. Erman, and L. Monnerie, Adv. Polym. Sci. 116, 145 (1994).
63. C. Schmieg and P. C. Hagele, Colloid. Polym. Sci. 269, 449 (1991).
64. R. Born, H. W. Spiess, W. Kutzelnigg, U. Fleischer, and M. Schindler, Macromolecules 27, 1500 (1991).
65. D. Cho, N. Neuberger, and W. L. Mattice, Macromolecules 25, 322 (1992).
66. Y. Zhan and W. L. Mattice, Macromolecules 27, 7056 (1994).
67. C. DeRosa, R. Napolitano and B. Pirozzi, Polymer 26, 2039 (1985).
68. S. Misra, P. D. Fleming III, and W. L. Mattice, J. Comput.-Aided Mater. Design 2, 101 (1995).
69. M. D. Ediger and D. B. Adolf, Adv. Polym. Sci. 116, 73 (1994).
70. D. B. Adolf and M. A. Ediger, "Simulation of Polymers" R. J. Roe, Ed., Prentice Hall, New York, 1991, p. 154.
71. D. B. Adolf and M. D. Ediger, Macromolecules 24, 5834 (1991).
72. D. B. Adolf and M. D. Ediger, Macromolecules 25, 1074 (1992).
73. M. Chwalek and P. C. Haegele, Colloid. Polym. Sci. 270, 999 (1992).
74. G. C. Schilling, M. A. Gomez, A. E. Tonelli, F. A. Bovey, and A. E. Woodward, Macromolecules 20, 2954 (1987).
75. P. Sozzani, R. W. Behling, F. C. Schilling, S. Bruckner, E. Helfand, F. A. Bovey, and L. W. Jelinsky, Macromolecules 22, 3318 (1989).
76. R. Dodge and W. L. Mattice, Macromolecules 24, 2709 (1991).
77. Y. Zhan and W. L. Mattice, Macromolecules 25, 1554 (1992).
78. Y. Zhan and W. L. Mattice, Macromolecules 25, 3439 (1992).
79. D. N. Theodorou and U. W. Suter, Macromolecules 18, 1467 (1985).
80. Y. Li and W. L. Mattice, Macromolecules 25, 4942 (1992).
81. W. H. Press and S. A. Teukolsky, Comput. in Phys. 5, 426 (1991).
82. Silverman and J. Adler, Comput. in Phys. 6, 277 (1992).
83. E.-G. Kim, S. Misra, and W. L. Mattice, Macromolecules 26, 3424 (1993).
84. E.-G. Kim and W. L. Mattice, J. Chem. Phys. 101, 1 (1994).
85. A. Guillermo, R. Dupeyre, and J. P. Cohen-Addad, Macromolecules 23, 1291 (1990).
86. R. Dejean de la Batie, F. Laupretre, and L. Monnerie, Macromolecules 22, 122 (1989).
87. S. Misra and W. L. Mattice, Macromolecules 26, 7274 (1993).
88. R. H. Boyd and P. V. K. Pant, Macromolecules 24, 6325 (1991).
89. J. Han, R. H. Gee, and R. H. Boyd, Macromolecules 27, 7781 (1994).
90. S. Toxvaerd, J. Chem. Phys. 93, 4290 (1990).
91. S. Nose', J. Chem. Phys. 81, 511 (1984).
92. J. Crank and G. Park, "Diffusion in Polymers," Academic, New York, 1968.
93. R. H. Boyd and P. V. K. Pant, Polym. Prepr., Am. Chem. Soc., Div. Polym. Chem. 33(1), 635 (1992).
94. P. V. K. Pant and R. H. Boyd, Macromolecules 26, 679 (1993).
95. F. Muller-Plathe, S. C. Rogers, and W. F. van Gunsteren, Macromolecules 25, 6722 (1992).
96. G. J. van Amerongen, J Polym. Sci. 5, 307 (1950).
97. F. Muller-Plathe, S. C. Rogers, and W. F. van Gunsteren, J. Chem. Phys. 98, 9895 (1993).
98. A. A. Gusev, S. Arizzi, U. W. Suter, and D. J. Moll, J. Chem. Phys. 99, 2221 (1993).
99. A. A. Gusev and U. W. Suter, Makromol. Chem., Macromol. Symp. 69, 229 (1993).
100. R. H. Gee and R. H. Boyd, Polymer 36, 1435 (1995).
101. K. S. Schweizer and J. G. Curro, Adv. Polym. Sci. 116, 319 (1994).
102. K. S. Schweizer and C. Singh, Macromolecules 28, 2063 (1995).
103. K. S. Schweizer, E. F. David, C. Singh, J. G. Curro, and J. J. Rajasekaran, Macromolecules 28, 1528 (1995).