Fast protocol for equilibration of entangled and branched polymer chains

Direct brute-force equilibration of well-entangled polymers is beyond the reach of the modern computational power because of slow reptation dynamics exhibited by high molecular weight chains. We have introduced a fast protocol to prepare well-equilibrated entangled polymer melts of various architectures. A soft, DPD-like potential is used to quickly equilibrate the melt at intermediate length-scale following with a replacement of the DPD potential with Lennard-Jones potential. The equilibrated structure is then subjected to a short MD simulation run that relaxes the melt configuration at the short length-scale. The topological characteristics of the final melt structure are excellent, and the method found to be computationally competitive to other state-of-the-art equilibration techniques. (C) 2011 Elsevier B. V. All rights reserved.