Application of reptation models to modeling of rheological behavior of polymer nanocomposites
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Characteristic rheological behaviors of polymer nanocomposites were studied in shear flow and uniaxial elongational flow. Solid-like plateau storage modulus, strong shear thinning at low frequency regions, and strain hardening at elongational flow were observed. Especially, strain hardening was clearly observed for polymers without long chain branches if nanoparticles were homogeneously dispersed in the polymer matrix and interactions between nanoparticles and surrounding polymer molecules were sufficiently strong. Reptation models were used to model the nanoscale dynamics of nanoparticles and macromolecular chains, and the characteristic rheological behavior of nanocomposites could be explained. Brownian dynamics simulation of Doi-Edwards reptation model was applied and two particle constraint coefficients were introduced to express the influence of nanoparticles on molecular orientation and reptational diffusion of polymer chains. In the simulation, stress tensor including link tension coefficient which characterizes anisotropic friction coefficient of the molecular chain was used to obtain material functions by assuming that the anisotropy of friction was altered by the presence of nanoparticles. Additional frictional force between polymer chains and nanoparticles was considered and the suitable relaxation process and chain stretch were incorporated by considering the full chain geometry of polymer molecular chains. All the reptation models considering the effect of nanoparticles were verified by comparing the theoretical results with experimental data for polymer nanocomposites in shear and elongational flows.
Key wordsreptation model brownian dynamics simulation nanocomposite
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