Molecular mobility with respect to accessible volume in Monte Carlo lattice model for polymers

Abstract

A three-dimensional cubic Monte Carlo lattice model is considered to test the impact of volume on the molecularmobility of amorphous polymers. Assuming classic polymer chain dynamics, the concept of locked volume limiting the accessible volume around the polymer chains is introduced. The polymer mobility is assessed by its ability to explore the entire lattice thanks to reptation motions. When recording the polymer mobility with respect to the lattice accessible volume, a sharp mobility transition is observed as witnessed during glass transition. The model ability to reproduce known actual trends in terms of glass transition with respect to material parameters, is also tested.