Highly cross-linked epoxy resins: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure

Macromolecules

Volumn 40, Issue 22, 2007, Pages 8104-8113

  Komarov, Pavel V ^a,b   Chiu, Yu Tsung ^a   Chen, Shih Ming ^a   Khalatur, Pavel G ^c,d   Reineker, Peter ^d  

^a INDUSTRIAL TECHNOLOGY RESEARCH INSTITUTE   (Taiwan)

^b TVER STATE UNIVERSITY   (Russian Federation)

^c A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

^d UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CROSSLINKING; GLASS TRANSITION; MOLECULAR DYNAMICS; MONOMERS; MONTE CARLO METHODS; POLYMERIZATION; SUPERCONDUCTING TRANSITION TEMPERATURE;

ATOMISTIC MODELS; COARSE-GRAINED MODELS; REVERSE MAPPING;

EPOXY RESINS;

EID: 36048933008     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma070702+     Document Type: Article

References (111)

1. Mishnaevsky, L.; Schmauder, S. Appl. Mech. Rev. 2001, 54, 49.
2. Schmidt, D. Curr. Opin. Solid State Mater. Sci. 2002, 6, 205.
3. Zeng, Q. H.; Yu, A. B.; Lu, G. Q.; Paul, D. R. J. Nanosci. Nanotechnol. 2005, 5, 1574.
4. Vacatello, M. Macromolecules 2001, 34, 1946.
5. Brown, D.; Mele, P.; Marceau, S.; Alberola, N. D. Macromolecules 2003, 36, 1395.
6. Odegard, G. M.; Clancy, T. C.; Gates, T. S. Polymer 2005, 46, 553.
7. Qi, D.; Hinkley, J.; He, G. Model. Simul. Mater. Sci. Eng. 2005, 13, 493.
8. Barsky, S. J.; Plischke, M. Phys. Rev. E. 1996, 54, 5370.
9. Kuhn, W.; Grün, F. Kolloid-Z 1942, 101, 248.
10. Saunders, D. W. Trans. Faraday Soc. 1957, 53, 860.
11. Hermans, J. J. J. Polym. Sci. 1962, 58, 191.
12. Treloar, L. R. G. The Physics of Rubber Elasticity, 3rd ed.; Clarendon Press: Oxford, England, 1975.
13. Flory, P. J. J. Chem. Phys. 1977, 66, 5720.
14. Flory, P. J.; Erman, B. Macromolecules 1983, 16, 1601;
15. 1983, 16, 1607.
16. Smith, K. J.; Puett, D. J. Appl. Phys. 1966, 37, 346.
17. Smith, K. J.; Greene, A.; Ciferri, A. Kolloid-Z. 1964, 194, 49.
18. Nagai, K. J. Chem. Phys. 1966, 45, 838.
19. Wang, M. C.; Guth, E. J. Chem. Phys. 1952, 20, 1144.
20. Smith, K. J.; Ciferri, A.; Hermans, J. J. J. Polym. Sci., Part A 1964, 3, 1025.
21. Flory, P. J.; Hoeve, C. A. J.; Cifferri, A. J. Polym. Sci. 1959, 34, 337.
22. Mark, J. E.; Erman, B. Rubberlike Elasticity: A Molecular Primer; Wiley-Interscience: New York, 1988.
23. Shibayama, M.; Takata, S.; Norisue, T. Physica A 1998, 249, 245.
24. Candau, S.; Bastide, J.; Delsanti, M. Adv. Polym. Sci. 1982, 44, 27.
25. Mallam, S.; Horkay, F.; Hecht, A. M.; Geissler, E. Macromolecules 1991, 24, 543.
26. Horkay, F.; Hecht, A. M.; Mallam, S.; Geissler, E. Macromolecules 1991, 24, 2896.
27. Cohen, Y.; Ramon, O.; Kopelman, I. J.; Mizrahi, S. J. Polym. Sci., Polym. Phys. Ed. 1992, 30, 1055.
28. Wu, W.; Shibayama, M.; Roy, S.; Kurokawa, H.; Coyne, L. D.; Nomura, S.; Stein, R. S. Macromolecules 1990, 23, 2245.
29. Shibayama, M.; Tanaka, T.; Han, C. C. J. Chem. Phys. 1992, 97, 6829.
30. Panyukov, S.; Rabin, Y. Macromolecules 1996, 29, 7960.
31. Panyukov, S.; Rabin, Y. Macromolecules 1996, 29, 8530;
32. 1996, 30, 301.
33. Duering, E. R.; Kremer, K.; Grest, G. S. Phys. Rev. Lett. 1991, 67, 3531.
34. Grest, G. S.; Kremer, K.; Dueling, E. R. Europhys. Lett. 1992, 19, 195.
35. Grest, G. S.; Kremer, K.; Duering, E. R. Physica A 1993, 194, 330.
36. Duering, E. R.; Kremer, K.; Grest, G. S. J. Chem. Phys. 1994, 101, 8169-8192.
37. Depner, M.; Deloche, B.; Sotta, P. Macromolecules 1994, 27, 5192-5199.
38. Sommer, J.-U. Macromol. Symp. 1994, 81, 139-152.
39. Baljon, A. R. C.; Grest, G. S.; Witten, T. A. Macromolecules 1995, 28, 1835-1840.
40. Sotta, P.; Higgs, P. G.; Depner, M.; Deloche, B. Macromolecules 1995, 28, 7208-7214.
41. Gao, J.; Weiner, J. H. J. Chem. Phys. 1995, 103, 1614.
42. Trautenberg, H.; Sommer, J.-U.; Göritz, D. J. Chem. Soc., Faraday Trans. 1995, 91, 2649.
43. Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1996, 104, 4788-4801.
44. Hölzl, T.; Trautenberg, H. L.; Göritz, D. Phys. Rev. Lett. 1997, 79, 2293-2296.
45. Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1997, 106, 793-810.
46. Escobedo, F. A.; de Pablo, J. J. Mol. Phys. 1997, 90, 437-443.
47. Sotta, P. Macromolecules 1998, 31, 8417-8422.
48. Kenkare, N. R.; Smith, S. W.; Hall, C. K.; Khan, S. A. Macromolecules 1998, 31, 5861.
49. Yong, C. W.; Higgs, P. G. Macromolecules 1999, 32, 5062-5071.
50. Kenkare, N. R.; Hall, C. K.; Khan, S. A. J. Chem. Phys. 1999, 110, 7556-7573.
51. Grest, G. S.; Pütz, M.; Everaers, R.; Kremer, K. J. Non-Cryst. Solids 2000, 274, 139.
52. Gilra, N.; Cohen, C.; Panagiotopoulos, A. Z. J. Chem. Phys. 2000, 112, 6910-6916.
53. Gilra, N.; Panagiotopoulos, A. Z.; Cohen, C. Macromolecules 2001, 34, 6090-6096.
54. Haslam, A. J.; Jackson, G.; McLeish, T. C. B. Macromolecules 1999, 32, 7289-7298.
55. Cail, J. I.; Taylor, D. J. R.; Stepto, R. F. T.; Brereton, M. G.; Jones, R. A.; Ries, M. E.; Ward, I. M. Macromolecules 2000, 33, 4966-4971.
56. Rankin, S. E.; Kasehagen, L. J.; McCormick, A. V.; Macosko, C. W. Macromolecules 2000, 33, 7639-7648.
57. Kindt, J. T. J. Phys. Chem. B 2002, 106, 8223-8232.
58. Chen, Z.; Cohen, C.; Escobedo, F. A. Macromolecules 2002, 35, 3296-3305.
59. Hutchison, J. B.; Anseth, K. S. J. Phys. Chem. B 2004, 108, 11097-11104.
60. Li, H.; Ng, T. Y.; Yew, Y. K.; Lam, K. Y. Biomacromolecules 2005, 6, 109-120.
61. Lu, W.; Ding, J. Macromolecules 2006, 39, 7433-7440.
62. Chiessi, E.; Cavalieri, F.; Paradossi, G. J. Phys. Chem. B 2007; ASAP Article.
63. Hamerton, I.; Heald, C. R.; Howlin, B. J. J. Mater. Chem. 1996, 6, 311-314.
64. Hamerton, I.; Howlin, B. J.; Klewpatinond, P.; Takeda, S. Polymer 2002, 43, 4599-604.
65. Hamerton, I.; Howlin, B. J.; Klewpatinond, P.; Shortley, H. J.; Takeda, S. Polymer 2006, 47, 690.
66. Doherty, D. C.; Holmes, B. N.; Leung, P.; Ross, R. B. Comput. Theor. Polym. Sci. 1998, 8, 169.
67. Yarovsky, I.; Evans, E. Mol. Simul. 2002, 28, 993-1004.
68. Heine, D. R.; Grest, G. S.; Lorenz, C. D.; Tsige, M.; Stevens, M. J. Macromolecules 2004, 37, 3857.
69. Lee, H.; Neville, K. Handbook of Epoxy Resins; McGraw-Hill: New York, 1967.
70. Goodman, S. H. Handbook of Thermoset Plastics; Noyes: Boston, MA, 1986; pp 133-182.
71. Brydson, J. A. Plastics Materials; Iliffe Books Ltd./D. Van Nostrand Co.: London, 1966; pp 451-483.
72. Alperstein, D.; Dodiuk, H.; Kenig, S. Acta Polym. 1998, 49, 594-599.
73. "Polymer" Manual; MSI: San Diego, CA, 1995.
74. Wu, C.; Xu, W. Polymer 2006, 47, 6004-6009.
75. Accelrys Inc., San Diego, CA.
76. Yarovsky, I.; Evans, E. Polymer 2002, 43, 963.
77. Baschnagel, J.; Binder, K.; Doruker, P.; Gusev, A. A.; Hahn, O.; Kremer, K.; Mattice, W. L.; Müller-Plathe, F.; Murat, M.; Paul, W.; Santos, S.; Suter, W. W.; Tries, V. Adv. Polym. Sci. 2000, 152, 41-155.
78. Doruker, P.; Mattice, W. L. Macromolecules 1997, 30, 5520.
79. Doruker, P.; Mattice, W. L. Macromol. Theory Simul. 1999, 8, 463.
80. Kremer, K.; Müller-Plathe, F. Mater. Res. Soc Bull. 2001 (March), 205-214.
81. Müller-Plathe, F. Chem. Phys. Chem. 2002, 3, 754-769.
82. Kremer, K.; Müller-Plathe, F. Mol. Simul. 2002, 28, 729-750.
83. Glotzer, S. C.; Paul, W. Annu. Rev. Mater. Res. 2002, 32, 401-436.
84. Müller-Plathe, F. Soft Mater. 2003, 1, 1.
85. Clancy, T. C. Polymer 2004, 45, 7001.
86. Santangelo, G.; Di Matteo, A.; Müller-Plathe, F.; Milano, G. J. Phys. Chem. B 2007, 111, 2765.
87. May, C. A. Epoxy Resins; Marcel Dekker: New York, 1988.
88. Weber, T. A.; Helfand, E. J. Chem. Phys. 1979, 71, 4760.
89. Cycloaliphatic Epoxide Systems; Union Carbide Corp.: Bound Brook, NJ, 1989.
90. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. N.; Teller, E. J. Chem. Phys. 1953, 21, 1087.
91. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638-6646.
92. Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276-1284.
93. Jorgensen, W. L.; McDonald, N. A. THEOCHEM J. Mol. Struct. 1998, 424, 145.
94. McDonald, N. A.; Jorgensen, W. L. J. Phys. Chem. B 1998, 102, 8049.
95. Plimpton, S. J.; Pollock, R.; Stevens, M. Particle-Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulation. Proceedings of the Eighth SIAM Conference on Parallel Processing for Scientific Computing, March, 1997, Minneapolis, MN.
96. Nose, S. Mol. Phys. 1986, 57, 187.
97. Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
98. Martyna, G. J.; Tobais, D. J.; Klein, M. L. J. Chem. Phys. 1994, 101, 4177.
99. Tuckerman, M.; Berne, B. J.; Martyna, G. J. J. Chem. Phys. 1992, 97, 1990.
100. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Claredon: Oxford, 1987.
101. Verlet, L. Phys. Rev. 1967, 159, 98.
102. Roe, R. J. Computer Simulation of Polymer; Prentice-Hall, Englewood, Cliffs, NJ, 1991.
103. Rigby, D.; Roe, R. J. J. Chem. Phys. 1987, 87, 7285.
104. Rigby, D.; Roe, R. J. J. Chem. Phys. 1988, 89, 5280.
105. Rigby, D.; Roe, R. J. Macromolecules 1989, 22, 2259.
106. Boyd, R. H.; Pant, P. V. K. Macromolecules 1991, 24, 4078.
107. Mansfield, K. F.; Theodorou, D. N. Macromolecules 1991, 24, 6283.
108. Ekdawi-Sever, N. C.; Conrad, P. B.; de Pablo, J. J. J. Phys. Chem. A 2001, 105, 734.
109. Pozuelo, J.; Baselga, J. Polymer 2002, 43, 6049.
110. Morita, H.; Tanaka, K.; Kajiyama, T.; Nishi, T.; Doi, M. Macromolecules 2006, 39, 6233.
111. Binder, K.; Baschnagel, J.; Paul, W. Prog. Polym. Sci. 2003, 28, 115-172.