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Self-motion in glass-forming polymers: a molecular dynamics study.

A van Zon1, S W de Leeuw

  • 1Department of Applied Physics, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands.

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
|April 24, 2002
PubMed
Summary

Molecular dynamics simulations validate mode-coupling theory (MCT) for polymer melts. The study confirms MCT

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Area of Science:

  • Polymer Physics
  • Computational Materials Science
  • Statistical Mechanics

Background:

  • Mode-coupling theory (MCT) provides a theoretical framework for understanding the dynamics of supercooled liquids.
  • Its applicability to realistic polymer melts requires rigorous validation through computational methods.

Purpose of the Study:

  • To investigate the validity of mode-coupling theory (MCT) for undercooled polymer melts.
  • To analyze polymer dynamics, including diffusion and relaxation processes, using molecular dynamics simulations.

Main Methods:

  • Performing molecular dynamics simulations of an undercooled polymer melt.
  • Computing mean square displacements of chain segments to determine diffusion constants.
  • Analyzing the incoherent intermediate scattering function and relaxation times.

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Main Results:

  • Diffusion constants exhibit power-law behavior with temperature, consistent with MCT predictions.
  • Incoherent scattering functions obey the second scaling law of MCT.
  • Alpha-relaxation times follow the same power law as the diffusion constant (gamma=2.9).
  • Beta-relaxation regime is accurately described by Von Schweidler relaxation at long times.

Conclusions:

  • Molecular dynamics simulations support the validity of mode-coupling theory for realistic polymer melts.
  • The study quantifies key parameters (a=0.27, b=0.46) governing beta-relaxation.
  • No critical decay was observed in the short-time beta-relaxation regime.