On the use of supermolecule model for calculation of young's modulus of crystalline polymers

The use of the supermolecule model for the calculation of the Young's modul us of crystalline polymers has been tested for a series of small and large n-alkanes. The molecules were divided into a head, body, and tail part, wit h the body being representative for a polyethylene chain. Calculations were performed with and without including periodicity in the body, and the resu lts have been compared. Guidelines have been formulated to describe the app licability of the approach for other polymers. (C) 2000 John Wiley & Sons, Inc.