MCDP: An advanced tool to simulate comb-like polymers

A strategy to study polymeric systems with ordered structures, and in parti cular comb-like polymers, is presented. These are dense systems for which a tomistic simulations with conventional methods are difficult or even imprac ticable. The strategy, which has been incorporated into a computer program named MCDP, is based on a Configuration Bias Monte Carlo algorithm and a me thod to investigate the structure of crystalline polymers using force-field calculations. To obtain a maximum efficiency, the MCDP computer program ha s been optimized and parallelized. The ability of MCDP to investigate order ed polymers have been tested by simulating two complex systems: (1) the cry stal structure of poly(4-methyl-1-pentene), and (2) the biphasic structure of poly(alpha -octyl-beta -L-aspartate), a comb-like polyamide derived from beta -amino acids. The results obtained from MCDP simulations demonstrates the efficiency and reliability of this method to study both the NVT and NP T behavior of ordered dense polymers. (C) 2000 John Wiley & Sons, Inc.