Monte Carlo Study of Relaxation Modes of a Single Polymer Chain

Sachiko Koseki, Hidetomo Hirao, Hiroshi Takano

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31 Citations (Scopus)

Abstract

The relaxation modes and rates of a single polymer chain are studied by Monte Carlo simulations of the bond fluctuation model. On the basis of the method proposed by Takano and Miyashita [J. Phys. Soc. Jpn. 64 (1995) 3688], the approximate relaxation modes and rates are obtained by solving a generalized eigenvalue problem for the correlation matrices Ci,j(t) = <Ri(t) · Ri(t)>/3, where Ri(t) denotes the position of the ith segment relative to the center of mass of the polymer chain. For a chain of N segments with the excluded volume interaction, the contribution g̃i,p of the pth slowest mode to Ri shows the i-dependence g̃i,p α cos[(i - 1/2)pπ/N], which is the same as that of the Rouse model. The behavior of the relaxation rate λp of the pth slowest mode is in good agreement with the theoretical prediction λp ∼ (P/N)2v+1, where v ≃ 0.588 is the exponent for the swelling of a polymer chain in good solvent.

Original languageEnglish
Pages (from-to)1631-1637
Number of pages7
JournalJournal of the Physical Society of Japan
Volume66
Issue number6
DOIs
Publication statusPublished - 1997 Jun

Keywords

  • Bond fluctuation model
  • Excluded volume interaction
  • Monte Carlo simulations
  • Relaxation modes
  • Single polymer

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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