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Glassy Dynamics of Nanoparticles in Semiflexible Ring Polymer Nanocomposite Melts

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Glassy Dynamics of Nanoparticles in Semiflexible Ring Polymer Nanocomposite Melts

Xiaolin Zhou et al. Sci Rep.

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.

Conflict of interest statement

The authors declare no competing financial interests.

Figures

Figure 1
Figure 1
The trajectories of one NP in the projective xy-plane with different bending energies of Kb = 0(a), 20 (b), and 40 (c) in the interval of 105τ. Here the monomer number density is C = 0.4, and the total number of trajectories is 200.
Figure 2
Figure 2
g3(t) of NPs in ring polymer melts with different bending energies for C = 0.4 (a) and with different monomer densities of ring polymers for Kb = 20 (b).
Figure 3
Figure 3. The ratio of D(Kb)/D0 as a function of Kb for NPs in ring polymer nanocomposite melts with five monomer densities of C = 0.25, 0.32, 0.35, 0.40 and 0.55.
Figure 4
Figure 4. Time dependence of the intermediate scattering function F(q, t) for different bending energy of ring polymers with a monomer density of C = 0.40.
The solid lines are fits to Eqn (8) with different value of β′.
Figure 5
Figure 5. Relaxation time τ′ as a function of Kb for a monomer density of semiflexible ring polymers C = 0.4.
Figure 6
Figure 6. Time-dependent non-Gaussian parameter α for a monomer density of ring polymers C = 0.4 with different bending energies.
Figure 7
Figure 7. Average time-dependent overlap “order parameter” < Q(t) > /M for a monomer density of ring polymers C = 0.4 with different bending energies.
Figure 8
Figure 8. Phase diagram of NPs in semiflexible ring polymer nanocomposite melts relies on monomer density (C) and bending energy (Kb) of semiflexible ring polymers.

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