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Structural and conformational dynamics of supercooled polymer melts : insights from first-principles theory and simulations

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2007

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Chong, Song-Ho
Aichele, Martin
Meyer, Hendrik
Baschnagel, Jörg

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http://nbn-resolving.de/urn:nbn:de:bsz:352-opus-120674
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https://doi.org/10.1103/PhysRevE.76.051806
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Physical Review E. 2007, 76, 051806. Available under: doi: 10.1103/PhysRevE.76.051806

Zusammenfassung

We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find semiquantitative agreement between simulation and theory, except for processes that occur on intermediate length scales between the compressibility plateau and the amorphous halo of the static structure factor. Our results suggest that the onset of slow relaxation in a glass-forming melt can be described in terms of monomer caging supplemented by chain connectivity. Furthermore, a unified atomistic description of glassy arrest and of conformational fluctuations that (asymptotically) follow the Rouse model emerges from our theory.

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ISO 690CHONG, Song-Ho, Martin AICHELE, Hendrik MEYER, Matthias FUCHS, Jörg BASCHNAGEL, 2007. Structural and conformational dynamics of supercooled polymer melts : insights from first-principles theory and simulations. In: Physical Review E. 2007, 76, 051806. Available under: doi: 10.1103/PhysRevE.76.051806
BibTex
@article{Chong2007Struc-904,
  year={2007},
  doi={10.1103/PhysRevE.76.051806},
  title={Structural and conformational dynamics of supercooled polymer melts : insights from first-principles theory and simulations},
  volume={76},
  journal={Physical Review E},
  author={Chong, Song-Ho and Aichele, Martin and Meyer, Hendrik and Fuchs, Matthias and Baschnagel, Jörg},
  note={Article Number: 051806}
}
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