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

被引:9
|
作者
Zirdehi, Elias M. [1 ]
Varnik, Fathollah [1 ]
机构
[1] Ruhr Univ Bochum, ICAMS, Univ Str 150, D-44801 Bochum, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2019年 / 150卷 / 02期
关键词
MOLECULAR-DYNAMICS SIMULATIONS; STRUCTURAL RELAXATION; TEMPERATURE; MELTS;
D O I
10.1063/1.5063476
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. Published under license by AIP Publishing.
引用
收藏
页数:9
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