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SUBGLASS CHAIN DYNAMICS AND RELAXATION IN POLYETHYLENE : A MOLECULAR DYNAMICS SIMULATION STUDY

Y. Jin, R. Boyd
Published 1998 · Chemistry

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Chain dynamics in amorphous polyethylene (PE) below the glass transition temperature is studied via molecular dynamics (MD) simulations. Very long, by current MD standards, trajectories (up to 450 ns) are generated. It is found that the time autocorrelation function (ACF) based on pendant perpendicular dipoles placed at the methylene units agrees promisingly well with the experimental γ subglass dielectric process in dipole decorated PE. The central relaxation time of the dipolar ACF follows the γ process on a map of experimental loss maxima versus inverse temperature. When transformed to frequency domain, the isothermal process represented by the ACF is of the broad proportions characteristic of the experimental one. Analysis via several filtering processes demonstrates clearly that all of the ACF decay is accomplished via conformational transitions. The transitions effective in ACF decay are found to be highly neighbor correlated, much more so than in the melt. Specifically, most of the correlations bel...
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