Atomistic picture of isothermal volume relaxation behavior of atactic polystyrene glass provided by a molecular dynamics simulation

Abstract

Using an atomistic molecular dynamics (MD) simulation, we study the volume relaxation behavior of atactic polystyrene and attempt to correlate this macroscopic behavior with certain microscopic aspects. To this end, the gyration radius, the dimensionless relative shape anisotropy, the mean-squared displacement, and the non-Gaussian parameter are examined simultaneously. Our result shows that the structures characterized at different length scales change in a self-similar way and these changes are intimately correlated to the translational mobility of atoms. The initial incubation of structural changes at the different scales originates from the restriction of mobility due to the cage effect. The applicability of the MD simulation to the investigation of the bulk properties is discussed.