Computer Simulation of the Melting Process in Linear Macromolecules

Authors

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

Document Type

Article

Publication Date

1-1-1988

Publication Title

Macromolecules

Volume

21

First Page

3482

Last Page

3485

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.

Recommended Citation

Noid, Donald W.; Pfeffer, George A.; Cheng, Stephen Z.D.; and Wunderlich, Bernhard, "Computer Simulation of the Melting Process in Linear Macromolecules" (1988). Chemistry Faculty Publications. 1.
https://digitalcommons.unomaha.edu/chemfacpub/1