Conformational dynamics and entanglement phenomenon of polymer chains during glass transition

摘要

This study investigated glass transition characteristics of polymers by using molecular dynamics simulation. The simulation modeled the polymeric fluid with the shifted Lennard-Jones potential theory, and the polymer bond stretching/bending/torsion was simulated with Hook-like model. By cooling the system temperature from melt state to room temperature, we could determine the glass transition temperature. The causes of glass transition can be explained by monitoring the chain energy and structure variation during the cooling process. Different chain length and deformation dynamics of polymeric chain systems were also illustrated. All simulation results were found to be in good qualitative agreement with related experimental and theoretical investigations.