Molecular dynamics simulation of the thermal properties of nanoscale polymer particles

Kazuhiko Fukui*, Bobby G. Sumpter, Mike D. Barnes and Donald W. Noid

Chemical and Analytical Sciences Division

Oak Ridge National Laboratory

Oak Ridge, TN 37831-6197

And

Joshua U. Otaigbe

Department of Material Science and Engineering

and Department of Chemical Engineering

Iowa State University

Ames, IA 50011

(May 25, 1998)

Abstract

Molecular dynamics simulations for nanometer scale polyethylene (PE) particles generated with up to 12000 atoms are presented to gain insight into some thermodynamic properties of ultra fine polymer powders. By computing molecular volume and total energy as a function of temperature, we obtained melting point, glass transition temperature and heat capacity. The results of our simulations predict an interesting reduction of the melting point in comparison with the PE bulk system.