AN EFFICIENT METHOD OF GENERATING DENSE POLYMER MODEL MELTS BY COMPUTER-SIMULATION

A new method of generating equilibrium configurations of dense polymer model systems with freely jointed chains is presented. It uses the idea of self and mutually avoiding random walks combined with molecular dynamics simulation to generate freely jointed polymer chains from a densely packed simple liquid. A prior knowledge of polymer persistence length in the densely packed condition is not needed. The efficiency and the resultant equilibrium polymer configurations show that this method works better than the ones used previously in the literature. © 1995 American Institute of Physics.