Multiscale rheology model for entangled Nylon 6 melts

A multiscale simulation method is used to calculate the rheological properties of entangled Nylon 6 melts, including stress relaxation modulus, storage and loss moduli, melt viscosity. The three-level approach includes all-atom, coarse-grained slip-spring models, each operating at different levels resolution encompassing a wide range length scales over nine orders magnitude in time. These models are unified by matching polymer chain structure dynamics as well relaxation, together predict master curves various temperatures using time–temperature superposition. calculated viscosity agrees reasonably with experiment. effect polydispersity on rheology also studied simulating polydisperse lengths follow Schulz-Zimm distribution. Under same weight-average molecular weight, shows faster lower compared monodisperse melt. For polymers that undergo rapid degradation elevated temperatures, such Nylon, proposed offers useful means investigate conditions. Importantly, fully predictive calculations generated without relying experimental information, it therefore potential for design polymeric materials basis purely models.