Glass-Transition Temperature of Cyclic Polystyrene: A Computational Study

Arlette R.C. Baljon (Corresponding author), Gerardo Mendoza, N.K. Balabaev, A.V. Lyulin

Research output: Contribution to journalArticleAcademicpeer-review


Abstract: Molecular-dynamics simulations are employed to study the glass transition of cyclic polystyrene melts. Gibbs and DiMarzio’s theory predict an increase in glass transition temperature, Tg upon lowering the length of cyclic polymer chains, which is opposite to the well-known trend for linear polymers. Their theory has been confirmed by some experiments; however, others observe a decrease in Tg upon lowering the chain length instead. When volumetric methods are employed to obtain the glass transition temperature in simulated cyclic polystyrene, a slight increase with decreasing cyclic polystyrene chain length is obtained. This increase is more pronounced when glass transition temperatures are obtained from dynamics. Both the glass transition temperature Tg obtained from diffusion data and the ideal glass transition temperature T0 obtained from the decay of the orientational autocorrelation function of the phenyl bond show a clear upturn.

Original languageEnglish
Pages (from-to)356-362
Number of pages7
JournalPolymer Science - Series A
Issue number3
Publication statusPublished - May 2021

Bibliographical note

Funding Information:
This work was partly carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. Simulations were also carried out using supercomputers at SDSU’s Computational Sciences Research Center and the Joint Supercomputer Center of the Russian Academy of Sciences.

Publisher Copyright:
© 2021, Pleiades Publishing, Ltd.

Copyright 2021 Elsevier B.V., All rights reserved.


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