Molecular simulation study of the glass transition for a flexible model of linear alkanes

We present a molecular dynamics study in the isothermal-isobaric ensemble of a flexible model of linear n-alkanes for [image omitted] close to the glass transition. Our model is a modification of a realistic force field in which we have turned off the bond bending and the torsional intramolecular potentials to get the chain flexible. The glass transition is characterised by the change of slope of specific volume, as well as the vanishing of the self-diffusion coefficient and the divergence of the shear viscosity. Additionally we characterise the chain rearrangement dynamics above and close to the glass transition. Our results are in qualitative agreement with those previously obtained with more realistic models, so we conclude that the flexibility of the alkane chain does not play a dominant role in the glass transition.