Transient and equilibrated single-molecule crystals of polyethylene: Molecular-dynamics studies of the lamellar fold length

A united-atom model of polyethylene (PE) has been studied by molecular-dynamics simulations to investigate the confon-nations of transient and equilibrated single-molecule PE crystals. It is shown that, in spite of the wide differences in the number and the length of the stems forming the ordered structures, the average length of the loops connecting the stems is nearly constant. (c) 2005 Elsevier B.V. All rights reserved.