Chain Motion in an Unentangled Polyethylene Melt: A Critical Test of the Rouse Model by Molecular Dynamics Simulations and Neutron Spin Echo Spectroscopy

Abstract

We have investigated the dynamic structure factor for single-chain relaxation in a polyethylene melt by means of molecular dynamics simulations and neutron spin echo spectroscopy. After accounting for a 20% difference in the chain self-diffusion coefficient between simulation and experiment we find a perfect quantitative agreement of the intermediate dynamic structure factor over the whole range of momentum transfer studied. Based on this quantitative agreement one can test the experimental results for deviations from standard Rouse behavior reported so far for only computer simulations of polymer melt dynamics.