Multiscale modeling of viscoelastic properties of polymer nanocomposites

A methodology for simple multiscale modeling of mechanical properties of polymer nanocomposites has been developed. This methodology consists of three steps: (1) obtaining from molecular dynamics simulations the viscoelastic properties of the bulklike polymer and approximating the position‐dependent...

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Bibliographic Details
Published in:Journal of polymer science. Part B, Polymer physics Polymer physics, 2005-04, Vol.43 (8), p.1005-1013
Main Authors: Borodin, Oleg, Bedrov, Dmitry, Smith, Grant D., Nairn, John, Bardenhagen, Scott
Format: Article
Language:English
Subjects:
material point method
molecular dynamics
polymer nanocomposites
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Summary:A methodology for simple multiscale modeling of mechanical properties of polymer nanocomposites has been developed. This methodology consists of three steps: (1) obtaining from molecular dynamics simulations the viscoelastic properties of the bulklike polymer and approximating the position‐dependent shear modulus of the interfacial polymer on the basis of the polymer‐bead mean‐square displacements as a function of the distance from the nanoparticle surface, (2) using bulk‐ and interfacial‐polymer properties obtained from molecular dynamics simulations and performing stress–relaxation simulations of the nanocomposites with material‐point‐method simulations to extract the nanocomposite viscoelastic properties, and (3) performing direct validation of the average composite viscoelastic properties obtained from material‐point‐method simulations with those obtained from the molecular dynamics simulations of the nanocomposites. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 1005‐1013, 2005
ISSN:0887-6266
1099-0488
DOI:10.1002/polb.20390