MOLECULAR SIMULATION OF LARGE-DEFORMATION IN MODEL AMORPHOUS POLYMER

By using molecular dynamics (MD) simulation of polymer under tension, we studied the mechanical properties of amorphous polymer in view of m icroscopic dynamics. Our model of amorphous polymethylene was a linear chain of spherical methylene segments which were placed in the basic cell by the phantom chain growth method developed by Clarke and Brown, and the constant tension MD method was adopted. The sample suffered t he extremely impactive tension, and the trend of orientation could be detected through 30000 steps (143 ps). We observed that the microscopi c chain orientation and the macroscopic deformation occurred in some s tages. The mode of the orientation was found to be closely correlated with the stages of deformation.