MOLECULAR-DYNAMICS SIMULATION OF TWIST MOTION IN POLYETHYLENE

The molecular dynamics technique to simulate polyethylene crystals, described earlier, is used with minor modifications to study the mobility of the defect in crystal environment proposed by Mansfield and Boyd. A gradual 180-degrees twist is added to the central atoms of a polyethylene chain before the beginning of the simulation. It is shown that the defect is mobile and when started below the barrier moves quickly to the nearest edge of the crystal.