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Study on the polymer diffusion in a media with periodically distributed nano-sized fillers

Study on the polymer diffusion in a media with periodically distributed nano-sized fillers

Journal of Chemical Physics 140(10): 104902

The effect of nano-sized fillers on the equilibrium and dynamical properties of a linear polymer is studied by using off-lattice Monte Carlo simulation. Fillers are arranged periodically in the system with period d and Lennard-Jones interaction between polymer and fillers is considered. Results show that the statistical dimension and dynamical diffusion of the polymer are dependent on the polymer-filler interaction strength ɛ(pf) and the relative size between R(G0) and d, here R(G0) is the radius of gyration of polymer in dilute solution. Normal diffusion of polymer is always observed in the regime 2R(G0) > d. And the diffusion coefficient D is scaled with chain length N as D ~ N(-α), where the exponent α increases with ɛ(pf). Whereas in the regime 2R(G0) < d ≪ Nl0 with l0 the mean bond length of polymer, normal diffusion is observed only at ɛ(pf) < 2, but the polymer will be adsorbed on the fillers and cannot diffuse at ɛ(pf) > 2. In addition, we find that there is a critical interaction strength ɛ*(pf) = 2 in our model system.

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Accession: 055980522

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PMID: 24628200

DOI: 10.1063/1.4867784

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