Journal of Chemical Physics, Vol.101, No.3, 2616-2629, 1994
Hybrid Monte-Carlo Simulations of Dense Polymer Systems
We investigate the efficiency of two recently introduced hybrid Monte Carlo algorithms for the off-lattice simulation of dense polymer melts. Their performance is assessed both with respect to the molecular dynamics method and new single-chain Monte Carlo techniques proposed recently. Our findings show that the long-time behavior of both hybrid algorithms offer the possibility of calibration with respect to real time.
Keywords:MOLECULAR-DYNAMICS SIMULATION;BROWNIAN DYNAMICS;CONSTRAINTS;POLYETHYLENE;ALGORITHMS;DIFFUSION;ALKANES;SCHEME;LIQUID;POINT