A coarse-grained polymer model for studying the glass transition

摘要

To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces, a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive interactions, an attractive potential between non-bonded monomers is added such that the pressure of polymer melts is tuned to zero. Additionally, the commonly used bond bending potential controlling the chain stiffness is replaced by a new bond bending potential. For this model, we show that the Kuhn length and the internal distances along the chains in the melt only very weakly depend on the temperature, just as for typical experimental systems. The glass transition is observed by the temperature dependency of the melt density and the characteristic non-Arrhenius slowing down of the chain mobility. The new model is set to allow for a fast switch between models, for which a wealth of data already exists. Published under license by AIP Publishing.