Coarse Grained Simulations of Entangled Polymer Dynamics

We use the Theoretically Informed Entangled Polymer Simulations (TIEPOS) approach for multicomponent polymeric systems to study the linear and non-linear rheological response of melts. In this many-chain model, the topological effect of non-crossability of polymers is described by effective fluctuating interactions, mediated by slip-springs, between neighboring pairs of macromolecules. We explore the effect of different implementations of slip-springs, namely, continuous movement of slip-springs along chains as oposite to discrete jumps between polymer segments, as well as the use of a grand-canonical approach where the total number of slip-springs fluctuates. We perform a comparison between simulation predictions and experimental data for a series of well-characterized linear polymeric melts. Our results are shown to be in quantitative agreement both in linear and non-linear rheology.