Polymer Chemistry Commons^™

Stress-Induced Infrared Frequency Shifts In Polyethylene, George A. Pfeffer, Donald W. Noid

Chemistry Faculty Publications

The molecular dynamics technique is used to study the spectral response of a polyethylene chain in a crystal environment under a mechanical deformation. The MUSIC method, which was previously shown to accurately compute dispersion curves from the time-dependent structure factor, is used. A complete characterization of frequency shifts is presented for various lamellar thickness, temperatures, stress (or pressure), and mass defects.