The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …

We review the methodology, algorithmic implementation and performance characteristics of
a hierarchical modeling scheme for the generation, equilibration and topological analysis of …

The topological state of entangled polymers has been analyzed recently in terms of primitive
paths which allowed obtaining reliable predictions of the static (statistical) properties of the …

A quantitative prediction of polymer-entangled dynamics based on molecular simulation is a
grand challenge in contemporary computational material science. The drastic increase of …

Atomistic simulations have been very useful for predicting the viscoelastic properties of
polymers but face great difficulties in accessing the dynamics of dense, well entangled long …

In this paper, the polymer chain packing and primitive path (PP) network of uncrosslinked
and crosslinked cis-polyisoprene (PI) polymer are analyzed upon employing coarse-grained …

The idea that the dynamics of concentrated, high–molecular weight polymers are largely
governed by entanglements is now widely accepted and typically understood through the …

A new implementation of constraint dynamics for the discrete slip-link model (DSM), which is
statistically consistent with sliding dynamics of the chain, is proposed. The DSM agrees with …

We present detailed results on the effect of chain branching on the topological properties of
entangled polymer melts via an advanced connectivity-altering Monte Carlo (MC) algorithm …

We propose a multiscale simulation strategy capable of investigating and predicting the
interfacial structure and dynamics of polymer/solid interfaces over a wide range of time and …