Computer Simulations of Entangled Polymer Melts: From Segmental Dynamics to Viscoelastic Response

From the first numerical simulations of single polymer chains in dilute solution to current exascale simulations of highly entangled polymer melts, computer simulations have played a critical role in polymer physics. Numerical simulations have provided microscopic insight into macroscopic behavior. Here the potential of computations to polymer physics in the realm of new computer architectures will be introduced in view of the fundamental insight connecting theory and experiments attained thus far. Capturing the wide range of coupled length and time scales that govern the unique macroscopic, viscoelastic behavior of polymers has been one of the major challenges to surmount. Starting with the simple bead-spring models, through atomistically inspired coarse-grained approaches, it is now possible to capture not only the mobility of the chain but also the viscoelastic properties of entangled polymers. With current and future computational resources, numerical simulations will provide the understanding of viscoelastic response and shear and extensional viscosity of entangled melts for complex architectures bridging the dynamics on the length scale of the atomic level with the macroscopic response.