A molecular dynamics simulation study of the viscoelastic properties of polymer nanocomposites

Journal of Chemical Physics

Volumn 117, Issue 20, 2002, Pages 9478-9490

  Smith, Grant D ^a   Bedrov, Dmitry ^a   Li, Liwei ^a   Byutner, Oleksiy ^a  

^a Department of Electrical and Computer Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELASTIC MODULI; INTERFACES (MATERIALS); NANOSTRUCTURED MATERIALS; PARTICLE SIZE ANALYSIS; REINFORCED PLASTICS; VISCOELASTICITY; VISCOSITY; VOLUME FRACTION;

CONVENTIONAL PARTICLE COMPOSITES; NANOPARTICLE-POLYMER INTERACTION; POLYMER NANOCOMPOSITES;

MOLECULAR DYNAMICS;

EID: 0037159963     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1516589     Document Type: Article

References (39)

1. G. Wypych, Handbook of Fillers (ChemTec, Toronto, 1999).
2. J. D. Ferry, Viscoelastic Properties of Polymers (Wiley, New York, 1980).
3. H. Eilers, Kolloid-Z. 97, 313 (1941)
4. P. J. Blatz, Ind. Eng. Chem. 48, 727 (1956).
5. A. L. Kholodenko and J. F. Douglas, Phys. Rev. E 51, 1081 (1995).
6. S. Selim, M. Al-Naafa, and M. Jones, Fluid Mech. Transport Phenom. 39, 3 (1993).
7. C. Mon and S. Adelman, J. Chem. Phys. 69, 3146 (1978).
8. J. Y. Lee, A. R. C. Baljon, R. F. Loring, and A. Z. Panagiotopoulos, J. Chem. Phys. 109, 10321 (1998).
9. W. Nowichi, Macromolecules 35, 1424 (2002).
10. I. Bitsanis and G. Hadziioannou, J. Chem. Phys. 92, 3827 (1990).
11. Monte Carlo and Molecular Dynamics Simulations in Polymer Science, edited by K. Binder (Oxford University Press, New York, 1995).
12. M. Vacatello, Macromolecules 34, 1946 (2001).
13. R. Krishnamoorti, J. Ren, and A. S. Silva, J. Chem. Phys. 114, 4968 (2001).
14. D. H. Cole, K. R. Shull, R. Baldo, and L. Rehn, Macromolecules 32, 771 (1999).
15. G. Tsagaropoulos and A. Eisenberg, Macromolecules 28, 396 (1995).
16. G. Tsagaropoulos and A. Eisenberg, Macromolecules 28, 6067 (1995).
17. F. W. Starr, T. B. Schroeder, and S. Glotzer, Phys. Rev. E 64, 021802 (2001).
18. J. H. van Zanten, W. E. Wallace, and W. L. Wu, Phys. Rev. E 53, 2053 (1996).
19. W. E. Wallace, J. H. van Zanten, and W. L. Wu, Phys. Rev. E 52, 3329 (1995).
20. D. Bedrov, G. D. Smith, and J. F. Douglas, Europhys. Lett. 59, 384 (2002).
21. S. Mendez, J. G. Curro, M. Pütz, D. Bedrov, and G. D. Smith, J. Chem. Phys. 115, 5669 (2001).
22. B. J. Palmer, J. Comput. Phys. 104, 470 (1993).
23. LUCRETIUS, A Molecular Simulation Package; http://www.che.utah.edu/~gdsmith/mdcode/main.html
24. G. J. Martyna, M. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 87, 1117 (1996).
25. J. M. Haile, Molecular Dynamics Simulation (Wiley, New York, 1992).
26. M. Mondello and G. S. Grest, J. Chem. Phys. 106, 9327 (1997).
27. D. Bedrov, G. D. Smith, and T. D. Sewell, J. Chem. Phys. 112, 7203 (2000).
28. T. Matsuda, G. D. Smith, R. G. Winkler, and D. Y. Yoon, Macromolecules 28, 165 (1995).
29. b = 10 PNCs were unchanged from those reported in Table I.
30. 2 is large. Values in the literature range from 2 to 14 with values of 4 ± 2 being commonly reported. The empirically determined value of 4.94 [see Eqs. (1) and (2)] worked very well for all systems investigated in this study.
31. M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Oxford University Press, New York, 1986).
32. G. Strobl, The Physics of Polymers, 2nd ed. (Springer, Berlin, 1997).
33. W. Paul, G. D. Smith, and Do Y. Yoon, Macromolecules 30, 7772 (1997).
34. A. Kopf, B. Dünweg, and W. Paul, J. Chem. Phys. 107, 6945 (1997).
35. G. D. Smith, O. Borodin, and W. Paul, J. Chem. Phys. (to be published).
36. G. D. Smith, O. Borodin, D. Bedrov, W. Paul, X. H. Qiu, and M. D. Ediger, Macromolecules 34, 5192 (2001).
37. -2 scaling than is illustrated in Fig. 6.
38. The interfacial layer distances for the first and second layers were taken to be the distances associated with the first and second minima (coordination shells) in the particle surface bead-polymer bead pair distribution functions.
39. We define a residence time as the continuous time period during which a polymer bead was in the first coordination shell of the particle.