Glass transition of a polymer chain

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Abstract
A dynamic Monte Carlo method has been used to study the liquid–solid transition of a single freely jointed polymer chain model with van der Waals type intramolecular forces. Static and dynamic properties of chains consisting of up to N=63 segments are calculated. The specific heat exhibits a pronounced maximum at the liquid–solid transition temperature which is estimated to k B T c /ε=0.3±0.1 (ε is the energy parameter). At temperature T<T c it is shown by the structure function that the polymer chain tends to form local ordered structures. The dynamics of our Monte Carlo method simulate the Rouse model where hydrodynamic effects are neglected. We suggest that this model becomes the more realistic the lower the temperature. The dynamics of the transition is characterized by the time‐dependent segment correlation function: the well known ∼t 1/2diffusion behavior in the liquid state changes to ∼t 1/4 behavior below T c at intermediate times. We suggest that the dynamics below T c is governed by reptation processes which are absent above T c .

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