Entanglements in quiescent and sheared polymer melts

We visualize entanglements in polymer melts using molecular dynamics simulation. A bead at an entanglement interacts persistently for long times with the nonbonded beads (those excluding the adjacent ones in the same chain). The interaction energy of each bead with the nonhonded beads is averaged over a time interval tau much longer than microscopic times but shorter than the onset time of tube constraints tau(e). Entanglements can then be detected as hot spots consisting of several beads with relatively large values of the time-averaged interaction energy. We next apply a shear flow with rate much faster than the disengagement motion of entangled chains. With increasing strain the chains take zigzag shapes and one-half of the hot spots become bent. The chains are first stretched as a network but, as the bends approach the chain ends, disentanglements subsequently occur, leading to stress overshoot observed experimentally.