Publications / Journal Article

Equilibration of long chain polymer melts in computer simulations

Auhl, Rolf; Everaers, Ralf; Grest, Gary S.; Kremer, Kurt; Plimpton, Steven J.

Equilibrated melts of long chain polymers were prepared. The combination of molecular dynamic (MD) relaxation, double-bridging and slow push-off allowed the efficient and controlled preparation of equilibrated melts of short, medium, and long chains, respectively. Results were obtained for an off-lattice bead-spring model with chain lengths up to N=7000 beads.