Computer Simulation of the Melting Process in Linear Macromolecules

Authors

Donald W. Noid, Oak Ridge National Laboratory
George A. Pfeffer, University of Nebraska at Omaha
Stephen Z. D. Cheng, University of Akron
Bernhard Wunderlich, University of Tennessee - Knoxville

Date of this Version

1988

Comments

Published in Macromolecules No. 21, pp. 3482-3485, 1988.

Abstract

Polymer crystal melting kinetics is simulated by using molecular dynamics. A simplified molecular model of polyethylene crystal melting consisting of one extended chain on a polyethylene-like crystal surface is presented. The simulation data indicate that the end-to-end distance (eed) of radius of gyration (rg) has a simple exponential dependence on time. The rate constants for eed and rg are found to be temperature and molecular length dependent. A more detailed analysis of polymer crystal melting will be described