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Dynamics of entangled linear polymer melts: A molecular-dynamics simulation

J. Chem. Phys. 92, 5057 (1990); doi:10.1063/1.458541

Issue Date: 15 April 1990 | See: Erratum

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Kurt Kremer
Institut für Festkörperforschung, Forschungszentrum Jülich, D-5170 Jülich, West Germany and Institut für Physik, Universität Mainz, D-6500 Mainz, West Germany

Gary S. Grest
Corporate Research Science Laboratory, Exxon Research and Engineering Company, Annandale, New Jersey 08801
We present an extensive molecular-dynamics simulation for a bead spring model of a melt of linear polymers. The number of monomers N covers the range from N=5 to N=400. Since the entanglement length Ne is found to be approximately 35, our chains cover the crossover from the nonentangled to the entangled regime. The Rouse model provides an excellent description for short chains N<Ne, while the dynamics of the long chains can be described by the reptation model. By mapping the model chains onto chemical species we give estimates of the times and distances of onset of the slowing down in motion due to reptation. Comparison to neutron spin-echo data confirm our mapping procedure, resolving a discrepancy between various experiments. By considering the primitive chain we are able to directly visualize the confinement to a tube. Analyzing the Rouse mode relaxation allows us to exclude the generalized Rouse models, while the original reptation prediction gives a good description of the data. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 10 October 1989; accepted 26 December 1989
Permalink: http://link.aip.org/link/?JCPSA6/92/5057/1
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ERRATUM

  1. Erratum: Dynamics of entangled polymer melts: A molecular-dynamics simulation [J. Chem. Phys. 92, 5057 (1990)]
    Kurt Kremer et al.
    J. Chem. Phys. 94, 4103 (1991)

KEYWORDS and PACS

Keywords
PACS
  • 61.25.Hq
    Structure of liquids and solids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions (solubility, swelling, etc.); polymer melts
  • 61.20.Ja
    Structure of liquids and solids; crystallography Classical, semiclassical, and quantum theories of liquid structure Computer simulation of static and dynamic behavior
  • YEAR: 1990

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (86)
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