Molecular dynamics simulation of the collapse of a single polymer chain

By means of isothermal molecular dynamics simulations, the collapse-transition of a polyethylene-chain was investigated using a united-atom model starting from a perfectly aligned all-trans conformation. Various chain lengths, temperatures, initial velocity-distributions and van-der-Waals potentials were considered. Special emphasis was given to the kinetics of the collapse process. Kinetic laws, adjusted from theoretical concepts in the literature, were taken and applied to the change of the radius of gyration, S-N, in the course of the collapse. Scaling exponents were obtained. (C) 1998 Elsevier Science Ltd. All rights reserved.