Primitive Chain Network Simulations for Particle Dispersed Polymers

Polymeric materials with dispersed solid particles are often used as functional materials. Hence their dynamics is worth being investigated. However, effective simulation methods of particle suspensions in polymeric matrices do not seem available. In this study a novel simulation method is proposed, which extends the primitive chain network model for entangled polymers. The model represents the liquid as a 3‐dimensional sliplink network, and the solid particles floating in the liquid as cross‐linked domains with elastic and viscous contrast from the matrix. The interaction between the liquid and the solid is a repulsive potential similar to that of incompatible polymer blends, while a no‐slip boundary condition at the solid surface is controlled by the hooking and unhooking dynamics of the polymer chain ends with the crosslinked network of the suspended particles. Shear flow simulations were here limited to the linear regime, with shear rates smaller than the inverse longest relaxation time of the matrix. With the appropriate set of parameters, earlier results for the intrinsic viscosity and the Huggins coefficient are reproduced.