Relaxation of Rouse modes for unentangled polymers obtained by molecular simulations

Yuichi Masubuchi, Hiroto Takata, Yoshifumi Amamoto, Tetsuya Yamamoto

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Although the Rouse model has been widely used to describe unentangled polymer dynamics, there are some experimental and simulation results, in which the local chain dynamics is not fully consistent with the Rouse predictions. In this study, molecular simulations by a few different molecular models were conducted to reveal the effects of inter-molecular interactions on the relaxation of Rouse modes. Kremer-Grest bead-spring simulations exhibited that the second and third Rouse modes relaxations deviate from the Rouse prediction even though the first Rouse mode relaxation is fairly consistent with the Rouse behavior. A similar deviation was observed for full-atomistic simulations of polybutadiene and polyisoprene. For dissipative particle dynamics simulations, the magnitude of deviation was much smaller. Additional Kremer- Grest simulations with various molecular weights and full-atomistic simulations without excluded volume interactions suggest that the chain rigidity and the hard-core inter-beads interactions are attributable to the deviation through short-time relaxations induced by inter-beads collisions.

Original languageEnglish
Pages (from-to)171-178
Number of pages8
JournalNihon Reoroji Gakkaishi
Volume46
Issue number4
DOIs
Publication statusPublished - Jan 1 2018
Externally publishedYes

Fingerprint

Polymers
Polyisoprenes
Molecular interactions
Polybutadienes
polymers
Rigidity
Relaxation time
beads
simulation
Molecular weight
deviation
Computer simulation
polyisoprenes
polybutadiene
molecular interactions
predictions
rigidity
molecular weight
relaxation time
interactions

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Relaxation of Rouse modes for unentangled polymers obtained by molecular simulations. / Masubuchi, Yuichi; Takata, Hiroto; Amamoto, Yoshifumi; Yamamoto, Tetsuya.

In: Nihon Reoroji Gakkaishi, Vol. 46, No. 4, 01.01.2018, p. 171-178.

Research output: Contribution to journalArticle

Masubuchi, Yuichi ; Takata, Hiroto ; Amamoto, Yoshifumi ; Yamamoto, Tetsuya. / Relaxation of Rouse modes for unentangled polymers obtained by molecular simulations. In: Nihon Reoroji Gakkaishi. 2018 ; Vol. 46, No. 4. pp. 171-178.
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