Stochastic continuum modeling of random interphases based on atomistic simulations: application to a nanoreinforced polymer

Abstract : In this work, we address the multiscale analysis of nanoreinforced polymers. For most of these materials, both experimental and numerical investigations have demonstrated the existence of a perturbed area, commonly called an interphase region, at the boundary between the flller and the matrix phase (see e.g. [1] [2]). This presentation specfically focus on the construction and identification of a stochastic continuum model for the interphase properties making use of an atomistic representation of the composite system. To this aim, a set of molecular dynamics (MD) simulations on a polyethylene-like polymer containing stiff nano-inhomogeneities is first performed. These simulations are used to determine the conformational properties of the polymer chains near the fillers, hence allowing for the construction of a suitable random field model [3]. The latter is subsequently identified by solving a statistical inverse problem involving the MD results. Finally, the impact of such random properties on the macroscale behavior is investigated through a stochastic homogenization procedure. References [1] J. Berriot, F. Lequeux, L. Monnerie, H. Montes, D. Long and P. Sotta. Filler-elastomer interaction in model lled rubbers, a 1H NMR study. Journal of Non-Crystalline Solids, Vol. 307, 719-724, 2002. [2] D. Brown, V. Marcadon, P. Mélé and N.D. Albérola. Effect of filler particle size on the properties of model nanocomposites. Macromolecules, Vol. 41 (4), 1499-1511, 2008. [3] J. Guilleminot and C. Soize. Stochastic Model and Generator for Random Fields with Symmetry Properties: Application to the Mesoscopic Modeling of Elastic Random Media. SIAM Multiscale Modeling & Simulation, Vol. 11 (3), 840-870, 2013.
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Submitted on : Wednesday, September 2, 2015 - 11:36:33 PM
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Thinh-Tien Le, Johann Guilleminot, Christian Soize. Stochastic continuum modeling of random interphases based on atomistic simulations: application to a nanoreinforced polymer. 13th U.S. National Congress on Computational Mechanics (U8SNCCM 2015), Jul 2015, San Diego, CA, United States. ⟨hal-01192567⟩

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