Computer Simulation of the Melting Process in Linear Macromolecules

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 describe