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A multiscale simulation of polymer processing using parameter-based bridging in melt rheology

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Abstract

To investigate the effect of molecular structure on macroscopic flow behavior of polymeric liquid, attempts have been made to embed the microscopic information into the flow simulation. Constitutive equation based on the theory of polymer dynamics is ideal but the theory is still under development. The CONNFFESSIT approach (where microscopic simulation is embedded into calculation grid in macroscopic simulation) is another promising direction but the computational cost is not practical yet. In this study, we propose another simple method using parameter-based bridging where the parameters for phenomenological constitutive equations in macroscopic flow simulation are obtained from coarse-grained molecular simulation. As an example, we performed a simulation of injection molding and examined the effect of molecular weight on warpage of the molded product. We used the primitive chain network simulation to calculate linear viscoelasticity of linear monodispersed polystyrenes from molecular weight. The obtained linear viscoelasticity was converted into the relaxation spectrum and into the flow curve to be used in the macroscopic simulations. From the flow curve, the parameters of an inelastic non-Newtonian constitutive equation were obtained and used for the simulation of filling process. The relaxation spectrum was used to calculate residual stress from the flow profile in the filling process. From the residual stress and thermal shrinkage, warpage of the product was obtained. For the examined thin plate product, significant change in the warpage direction was demonstrated according to the molecular weight of the material. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012

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