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Multiscale modeling of viscoelastic properties of polymer nanocomposites |
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| Authors: | Oleg Borodin Dmitry Bedrov Grant D. Smith John Nairn Scott Bardenhagen |
| Affiliation: | 1. Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112;2. Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112 Department of Chemical and Fuels Engineering, University of Utah, Salt Lake City, Utah 84112;3. Group T-14, MS B214, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 |
| Abstract: | 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 |
| Keywords: | polymer nanocomposites molecular dynamics material point method |