Computational exploration of polymer nanocomposite mechanical property modification via cross-linking topology

Journal of Chemical Physics

Volumn 129, Issue 12, 2008, Pages

  Lacevic, Naida ^a   Gee, Richard H ^a   Saab, Andrew ^a   Maxwell, Robert ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ELASTIC MODULI; ELECTRIC NETWORK TOPOLOGY; ERROR ANALYSIS; MATERIALS PROPERTIES; MICROCHANNELS; MOLECULAR DYNAMICS; NANOCOMPOSITES; NANOSTRUCTURED MATERIALS; POLYMERS; QUANTUM CHEMISTRY; REINFORCEMENT; STANDARDS; TECHNOLOGY; TOPOLOGY;

BLENDED SYSTEMS; COMPUTATIONAL EXPLORATION; CROSSLINKING DENSITIES; HIGHLY STRAINED; LOADING LEVELS; MODEL SYSTEMS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SPECIES; MULTI-FUNCTIONAL MATERIALS; NANO SCALING; POLYDIMETHYLSILOXANE PDMS; POLYHEDRAL OLIGOMERIC SILSESQUIOXANE; POLYMER NANO COMPOSITES; POLYMER NETWORKS; REINFORCEMENT MECHANISMS; SHEAR MODULUS; STRAINED BONDS; STRUCTURAL ARRANGEMENTS;

MECHANICAL PROPERTIES;

EID: 52949147080     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2980044     Document Type: Article

References (24)

1. Y. Ear and E. Silverman, MRS Bull. 32, 328 (2007) 0883-7694; D. L. Hunter, K. W. Kamena, and D. R. Paul, MRS Bull. 32, 323 (2007) 0883-7694; R. Krishnamoorti, MRS Bull. 32, 341 (2007) 0883-7694; J. J. Luo and I. M. Daniel, Compos. Sci. Technol. 0266-3538 10.1016/S0266-3538(03)00060-5 63, 1607 (2003); L. S. Schadler, S. K. Kumar, B. C. Benicewicz, S. L. Lewis, and S. E. Harton, MRS Bull. 32, 335 (2007) 0883-7694; S. Y. Soong, R. E. Cohen, and M. C. Boyce, Polymer 0032-3861 10.1016/j.polymer.2007.01.021 48, 1410 (2007); K. I. Winey, T. Kashiwagi, and M. F. Mu, MRS Bull. 32, 348 (2007). 0883-7694
2. R. A. Hule and D. J. Pochan, MRS Bull. 32, 354 (2007). 0883-7694
3. F. Hussain, M. Hojjati, M. Okamoto, and R. E. Gorga, J. Compos. Mater. 0021-9983 10.1177/0021998306067321 40, 1511 (2006); K. Pielichowski, J. Njuguna, B. Janowski, and J. Pielichowski, Supramolecular Polymers Polymeric Betains Oligomers, Advances in Polymer Sciences (Springer, Berlin/Heidelberg, 2006), Vol. 201, p. 225; G. Z. Li, L. C. Wang, H. L. Ni, and C. U. Pittman, J. Inorg. Organomet. Polym. 1053-0495 11, 123 (2001); J. B. Hooper and K. S. Schweizer, Macromolecules 0024-9297 10.1021/ma060577m 39, 5133 (2006); S. T. Knauert, J. F. Douglas, and F. W. Starr, J. Polym. Sci., Part B: Polym. Phys. 45, 1882 (2007).
4. A. J. Waddon, L. Zheng, R. J. Farris, and E. B. Coughlin, Nano Lett. 1530-6984 10.1021/nl020208d 2, 1149 (2002).
5. L. Zheng, R. J. Farris, and E. B. Coughlin, Macromolecules 0024-9297 10.1021/ma0110094 34, 8034 (2001).
6. R. Y. Kannan, H. J. Salacinski, J. De Groot, I. Clatworthy, L. Bozec, M. Horton, P. E. Butler, and A. M. Seifalian, Biomacromolecules 1525-7797 10.1021/bm050590z 7, 215 (2006); R. Y. Kannan, H. J. Salacinski, P. E. Butler, and A. M. Seifalian, Acc. Chem. Res. 0001-4842 10.1021/ar050055b 38, 879 (2005).
7. H. Z. Liu and S. X. Zheng, Macromol. Rapid Commun. 1022-1336 10.1002/marc.200400465 26, 196 (2005); C. M. Leu, Y. T. Chang, and K. H. Wei, Macromolecules 0024-9297 10.1021/ma034743r 36, 9122 (2003); C. U. Pittman, Jr., G. Z. Li, and H. L. Ni, Macromol. Symp. 196, 301 (2003) 1022-1360; B. X. Fu, W. H. Zhang, B. S. Hsiao, M. Rafailovich, J. Sokolov, G. Johansson, B. B. Sauer, S. Phillips, and R. Balnski, High Perform. Polym. 0954-0083 10.1088/0954-0083/12/ 4/311 12, 565 (2000); J. Pyun and K. Matyjaszewski, Macromolecules 0024-9297 10.1021/ma9910787 33, 217 (2000); E. G. Shockey, A. G. Bolf, P. F. Jones, J. J. Schwab, K. P. Chaffee, T. S. Haddad, and J. D. Lichtenhan, Appl. Organomet. Chem. 0268-2605 10.1002/(SICI)1099-0739(199904)13:4<311::AID-AOC8473.0.CO;2-1 13, 311 (1999).
8. A. Striolo, C. McCabe, and P. T. Cummings, J. Chem. Phys. 0021-9606 10.1063/1.2348641 125, 104904 (2006); E. R. Chan, A. Striolo, C. McCabe, P. T. Cummings, and S. C. Glotzer, J. Chem. Phys. 0021-9606 10.1063/1.2753493 127, 114102 (2007); A. Striolo, C. McCabe, and P. T. Cummings, Macromolecules 0024-9297 10.1021/ma0512859 38, 8950 (2005).
9. M. H. Lamm, T. Chen, and S. C. Glotzer, Nano Lett. 1530-6984 10.1021/nl034090s 3, 989 (2003).
10. G. D. Smith, D. Bedrov, L. Li, and O. Byutner, J. Chem. Phys. 0021-9606 10.1063/1.1516589 117, 9478 (2002); Y. Peng and C. McCabe, Mol. Phys. 0026-8976 10.1080/00268970701189244 105, 261 (2007); R. R. Patel, R. Mohanraj, and C. U. Pittman, J. Polym. Sci., Part B: Polym. Phys. 0887-6266 10.1002/polb.20691 44, 234 (2006); R. K. Bharadwaj, R. J. Berry, and B. L. Farmer, Polymer 0032-3861 10.1016/S0032-3861(00)00072-0 41, 7209 (2000); D. Gersappe, Phys. Rev. Lett. 89, 058301 (2002).
11. T. S. Haddad and J. D. Lichtenhan, Macromolecules 0024-9297 10.1021/ma960609d 29, 7302 (1996).
12. C. X. Zhang, F. Babonneau, C. Bonhomme, R. M. Laine, C. L. Soles, H. A. Hristov, and A. F. Yee, J. Am. Chem. Soc. 0002-7863 10.1021/ja9808853 120, 8380 (1998).
13. J. E. Mark and B. Erman, Rubberlike Elasticity (Cambridge University Press, Cambridge, UK, 2007).
14. G. R. Pan, J. E. Mark, and D. W. Schaefer, J. Polym. Sci., Part B: Polym. Phys. 0887-6266 10.1002/polb.10695 41, 3314 (2003).
15. A. L. Frischknecht and J. G. Curro, Macromolecules 0024-9297 10.1021/ma025763g 36, 2122 (2003).
16. A. Striolo, C. McCabe, and P. T. Cummings, J. Phys. Chem. B 1089-5647 10.1021/jp045388p 109, 14300 (2005).
17. S. J. Plimpton, J. Comput. Phys. 0021-9991 10.1006/jcph.1995.1039 117, 1 (1995).
18. G. Heinrich and M. Kluppel, Filled Elastomers Drug Delivery Systems, Advances in Polymer Science (Springer, Berlin/Heidelberg, 2002), Vol. 160, p. 1.
19. F. W. Starr, J. F. Douglas, and S. C. Glotzer, J. Chem. Phys. 0021-9606 10.1063/1.1580099 119, 1777 (2003).
20. The average number of cross-links per POSS can range from zero to eight since each POSS molecule has eight pendent "tethers" to which cross-links may form.
21. J. Choi, J. Harcup, A. F. Yee, Q. Zhu, and R. M. Laine, J. Am. Chem. Soc. 0002-7863 10.1021/ja010720l 123, 11420 (2001); R. M. Laine, J. W. Choi, and I. Lee, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/1521-4095(200106)13: 11<800::AID-ADMA8003.0.CO;2-G 13, 800 (2001).
22. L. R. G. Treloar, The Physics of Rubber Elasticity, 3rd ed. (Clarendon, Oxford, 1975).
23. P. Flory, Statistical Mechanics of Chain Molecules (Interscience, New York, 1969).
24. D. M. Dattelbaum, J. D. Jensen, A. M. Schwendt, E. M. Kober, M. W. Lewis, and R. Menikoff, J. Chem. Phys. 0021-9606 10.1063/1.1879872 122, 144903 (2005).