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Home » Research » Publications

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Non-monotonic effect of additive particle size on the glass transition in polymers

E. Mahmoudinezhad Zirdehi, F. Varnik

The Journal of Chemical Physics, 150, 024903, (2019)

DOI: 10.1063/1.5063476

Download: BibTEX

Effect of small additive molecules on the structural relaxation of polymer melts is investigated via molecular dynamics simulations. At a constant external pressure and a fixed number concentration of added molecules, the variation of the particle diameter leads to a non-monotonic change of the relaxation dynamics of the polymer melt. For non-entangled chains, this effect is rationalized in terms of an enhanced added-particle-dynamics which competes with a weaker coupling strength upon decreasing the particle size. Interestingly, cooling simulations reveal a non-monotonic effect on the glass transition temperature also for entangled chains, where the effect of additives on polymer dynamics is more intricate. This observation underlines the importance of monomer-scale packing effects on the glass transition in polymers. In view of this fact, size-adaptive thermosensitive core-shell colloids would be a promising candidate route to explore this phenomenon experimentally.

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{"type":"article", "name":"e.mahmoudinezhadzirdehi20191", "author":"E. Mahmoudinezhad Zirdehi and F. Varnik", "title":"Nonmonotonic effect of additive particle size on the glass transition in polymers", "journal":"The Journal of Chemical Physics", "volume":"150", "OPTnumber":"2", "OPTmonth":"1", "year":"2019", "OPTpages":"024903", "OPTnote":"", "OPTkey":"glass transition in polymers; additive effects; plasticizers; particle size effect; molecular dynamics; bead-spring polymer", "DOI":"10.1063/1.5063476"}
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