Abstract
By employing molecular dynamics simulations, we explore the dynamics of NPs in semiflexible ring polymer nanocomposite melts. A novel glass transition is observed for NPs in semiflexible ring polymer melts as the bending energy (Kb) of ring polymers increases. For NPs in flexible ring polymer melts (Kb = 0), NPs move in the classic diffusive behavior. However, for NPs in semiflexible ring polymer melts with large bending energy, NPs diffuse very slowly and exhibit the glassy state in which the NPs are all irreversibly caged be the neighbouring semiflexible ring polymers. This glass transition occurs well above the classical glass transition temperature at which microscopic mobility is lost, and the topological interactions of semiflexible ring polymers play an important role in this non-classical glass transition. This investigation can help us understand the nature of the glass transition in polymer systems.
Highlights
For the concentrated melts of long flexible ring polymers[24]
Dynamical behaviors of NPs immersed in semiflexible ring polymer melts with various bending energies are investigated by using molecular dynamics simulations
A novel glass transition for NPs in semiflexible ring polymer melts is observed as the bending energy (Kb) increases
Summary
For the concentrated melts of long flexible ring polymers[24]. The effective interactions exerted on semiflexible ring polymers may lead to interpenetration with increasing concentration[25], whereas flexible ring polymers adopt crumpled globular conformations in the melt state[26]. Polymer chain topological constraints of ring polymers affects the statistical and dynamical properties of polymers seriously, and in this article, we investigate the dynamical behavior of NPs in semiflexible ring polymer nanocomposite melts. Our aim is to study the effects of polymer topological property and polymer stiffness on the dynamical properties of NPs in polymer nanocomposite melts. A novel glassy dynamics of NPs is revealed in the presence of semiflexible non-concatenated, unknotted ring polymer melts. Where r is the distance between two monomecrs, and ε =kBT. Where r is the distance between two neighbouring monomers. Angle bending potential between adjacent bonds is used to describe the stiffness of ring polymer chains,
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