Viscoelastic properties of polybutadiene in the glassy regime from molecular dynamic simulations

The viscoelastic behavior of polybutadiene (PBD) in the glassy regime obtained from an equilibrium molecular dynamics (MD) simulation of an ensemble of unentangled chains was discussed. The MD simulations of a PBD melt were performed using the quantum chemistry based potential. Combining the glassy regime behavior with the predictions of the Milner-McLeish model, quite good agreement with the experiment for the storage and loss modulus over wide range of frequency was obtained.