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To study the cooling behavior and the glass transition of polymer melts inbulk and with free surfaces a coarse-grained weakly semi-flexible polymer modelis developed. Based on a standard bead spring model with purely repulsiveinteractions an attractive potential between non-bonded monomers is added, suchthat the pressure of polymer melts is tuned to zero. Additionally, the commonlyused bond bending potential [Everaers et al., Science 303, 823 (2004)]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 alongthe chains in the melt only very weakly depend on temperature, just as fortypical experimental systems. The glass transition is observed by thetemperature dependency of the melt density and the characteristic non-Arrheniusslowing down of the chain mobility. The model is set to allow for a fast switchbetween models, for which a wealth of data already exists.

A coarse-grained polymer model for studying the glass transition