A molecular dynamics simulation study of nanoparticle interactions in a model polymer-nanoparticle composite

Composites Science and Technology

Volumn 63, Issue 11, 2003, Pages 1599-1605

  Smith, James S ^a   Bedrov, Dmitry ^a   Smith, Grant D ^a,b  

^a UNIVERSITY OF UTAH   (United States)

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

Author keywords

A. Nanostructures; A. Particle reinforced composites; A. Polymer matrix composites (PMCs); B. Modeling; C. Computational simulation

Indexed keywords

AGGLOMERATION; COMPUTER SIMULATION; DISPERSIONS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR WEIGHT; STRENGTH OF MATERIALS;

POLYMER-NANOPARTICLE INTERACTIONS;

NANOSTRUCTURED MATERIALS;

COMPUTER SIMULATION; NANOCOMPOSITE;

EID: 0041344573     PISSN: 02663538     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0266-3538(03)00061-7     Document Type: Article

References (34)

1. Guild F. Quasielastic mechanical properties Paul D. Bucknall C. Polymer blends, vol. 2 2000 John Wiley - Sons New York
2. McCrum N. Buckley C. Bucknall C. Principles of polymer engineering 1988 Oxford University Press New York
3. Huber G. Vilgis T. Heinrich G. Universal properties in the dynamical deformation of filled rubbers J Phys Conds Matter 8 1996 L409-L412
4. Selvan S. Hayakawa T. Masayuki N. Moller M. Block copolymer mediated synthesis of gold quantum dots and novel gold-plypyrrole nanocomposites J Phys Chem B 103 35 1999 7441-7448
5. Gomoll A. Bellare A. Fitz W. Thornhill T. Scott R. Jemian P. Long G. A nano-composite poly(methyl-methacrylate) bone cement Komarneni S. Parker J. Hahn H. Nanophase and nanocomposite materials III: Materials Research Society Proceedings, vol. 581 2000 399-404 MRS Boston (MA, USA)
6. Mcmanus A. Siegel R. Doremus R. Bizios R. In vitro evaluation of novel polymer/ceramic nanocomposites for orthopedic material applications Annals Biomedical Eng. 28 Suppl. 1 2000 S-15
7. Akane O, Kawasumi M, Usuki A, Kojima Y, Kurauchi T, Kamigaito O. Nylon 6-clay hybrid. In: Schaefer D, Mark J, editors. Polymer based molecular composites: Materials Research Society Symposium Proceedings, vol. 171. Boston (MA, USA): MRS; 1990
8. Vaia R. Giannelis E. Polymer nanocomposites: status and opportunities MRS Bulletin 26 5 2001 394-401
9. Asakura S. Oosawa F. Interaction between particles suspended in solutions of macromolecules J Polym Sci. 33 1958 183-192
10. Asakura S. Oosawa F. On interaction between two bodies immersed in a solution of macromolecules J Chem Phys 22 1954 1255-1256
11. Vrij A. Polymers at interfaces and the interactions in colloidal dispersions Pure Appl Chem. 48 1976 471-483
12. Gast A. Hall C. Russel W. Polymer-induced phase separations in nonaqueous colloidal suspensions J Colloid Interface Sci. 96 1 1983 251-267
13. Lekkerkerker H. Poon W. Pusey P. Stroobants A. Warren P. Phase behaviour of colloid + polymer mixtures Europhys Lett. 20 6 1992 559-564
14. Meijer E. Frenkel D. Colloids dispersed in polymer solutions. A computer simulation study J Chem Physics 100 9 1994 6873-6887
15. Fuchs M. Schweizer K. Structure of colloid-polymer suspensions J Phys: Cond Matter 14 2002 R239-R269
16. Fuchs M. Schweizer K. Macromolecular theory of solvation and structure in mixtures of colloids and polymers Phys Rev E 64 2001 021514
17. Starr F. Schroder T. Glotzer S. Effects of nanoscopic filler on the structure and dynamics of a simulated polymer melt and the relationship to ultrathin films Phys Rev E 64 2001 021802
18. Smith, G., Bedrov, D., Li, L., Byutner, O., A molecular dynamics simulation of the viscoelastic properties of polymer nanocomposites. J Chem Phys 2002;117:9478-89.
19. Vacatello M. Monte Carlo simulations of polymer melts filled with solid nanoparticles Macromolecules 34 2001 1946-1952
20. Ginzburg V. Balazs A. Calculating phase diagrams for nanocoomposites: the effect of adding end-functionalized chains to polymer/clay mixtures Adv Mater. 23 12 2000 1805 -1809
21. Thompson R. Ginzberg V. Matsen M. Balazs A. Block copolymer-directed assembly of nanoparticles: forming mesoscopically ordered hybrid materials Macromolecules 35 2002 1060-1071
22. Ginzburg V. Qiu F. Balazs A. Three-dimensional simulations of diblock copolymer/particle composites Polymer 43 2002 461-466
23. Ginzburg V. Gibbons C. Qiu F. Peng G. Balazs A. Modeling the dynamic behavior of diblock copolymer/particle composites Macromolecules 33 2000 6140-6147
24. Balazs A. Ginzburg V. Qui F. Peng G. Jasnow D. Multi-scale model for binary mixtures containing nanoscopic particles J Phys Chem B 104 2000 3411-3422
25. Mendez S. Curro J. Pütz M. Bedrov D. Smith G. An integral equation theory for polymer solutions: explicit inclusion of the solvent molecules J Chem Phys 115 12 2001 5669-5675
26. Bedrov D, Smith G, Douglas J. Influence of self-assembly on dynamical and viscoelastic properties of telechelic polymer solutions. Europhysics Lett 2002;89(3):384-90.
27. Palmer B. Direct application of SHAKE to the velocity verlet algorithm J Comp Phys 104 1993 470-472
28. McQuarrie D. Statistical mechanics 1976 Harper - Row New York
29. Lucretius. A molecular simulation package. Available from: http://www.che.utah.edu/~gdsmith/mdcode/main.html.
30. Martyna G. Tuckerman M. Tobias D. Klien M. Explicit reversible integrators for extended systems dynamics Mol Phys 87 5 1996 1117-1157
31. Torrie G. Valleau J. Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling J Comp Phys 23 1977 187-199
32. Frenkel D. Smit B. Understanding molecular simulation from algorithms to applications 1996 Academic Press New York
33. Ferrenberg A. Swendsen H. Optimized Monte Carlo data analysis Phys Rev Lett. 63 12 1989 1195-1198
34. Binder K. (editor). Monte-Carlo and molecular dynamics simulations in polymer science. Oxford: New York; 1995.