1231 Molecular Dynamics Study of Elastic Property and Glass Transition of Polyethylene Polymer

Abstract

Molecular dynamics computer simulation was performed for model polyethylene polymer under heating and/or cooling condition. Polyethylene melt become amorphous structure under glass transition temperature T_g=240.3K. End-to-end distance between carbon atoms in polyethylene molecule is not normally distributed under T_g. Internal energy of the system depends on elastic strain. Proportional constant on term of square of strain gives elastic stiffnesses. Simulated Young's modulus of the amorphous polyethylene is 84.7GPa at 100K.