Abstract
The dynamic density functional theory has been applied to investigate diffusion dynamics in polymer nanocomposites under shear conditions. According to the time-dependent density relaxations of the test particle and polymer chains, the particle diffusion mode and polymer flow pattern have been quantitatively determined and examined by the reported experimental and computational data. It is shown that a suitable coupling of particle size and particle–polymer interaction can produce the maximum diffusion resistance. More importantly, shear stress can induce the microscopic structure transition in polymer nanocomposites from homogeneous dispersion to microphase separation or ordered layer arrangement. The influence extent of particle size, particle volume fraction, and particle–polymer interaction on the transition has been identified to find the optimum condition to minimize the damage to the overall structure.
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