Molecular Dynamics Study of Relaxation Modes of a Single Polymer Chain

Hidetomo Hirao, Sachiko Koseki, Hiroshi Takano

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35 Citations (Scopus)


Relaxation modes and rates of a single polymer chain with the excluded volume interaction is studied by molecular dynamics simulations. The variational method for the estimation of the relaxation modes and rates proposed by Takano and Miyashita [J. Phys. Soc. Jpn. 64 (1995) 3688] is generalized to cases where the detailed balance condition is not satisfied and applied to the results of the present simulations. The relaxation modes and rates estimated by the generalized method describe the behaviors of the autocorrelation functions of relative velocities and relative positions of the segments well. For a polymer chain with N segments, the behavior of the pth slowest relaxation rate λp with p/N ≪ 1 is consistent with the theoretical prediction λp ∝ (p/N)2v+1, where v is the exponent for the size of a polymer chain in good solvent.

Original languageEnglish
Pages (from-to)3399-3405
Number of pages7
JournalJournal of the Physical Society of Japan
Issue number11
Publication statusPublished - 1997 Nov
Externally publishedYes


  • Correlation functions
  • Excluded volume interaction
  • Molecular dynamics
  • Relaxation modes
  • Simulations
  • Single polymer

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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