Critical test of bead–spring model to resolve the scaling laws of polymer melts

a molecular dynamics study

Kazuaki Z. Takahashi, Nobuyoshi Yamato, Kenji Yasuoka, Yuichi Masubuchi

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

To examine the intrinsic nature of the bead–spring Kremer–Grest (KG) model, long-time molecular dynamics simulations are performed. Certain scaling laws for representative polymer properties are compared with theoretical predictions. The results for static properties satisfy the expected static Gaussian nature, irrespective of the chain length. In contrast, the results for the dynamic properties of short chains show a clear discrepancy from theoretical predictions that assume ideal chain motion. This is clear evidence that the Gaussian nature of the dynamics of short chains is not necessarily established for the actual KG model, despite it being designed to have Gaussian characteristics by virtue of its stochastic equations of motion. This intrinsic nature of the KG model should be considered carefully when using this model for applications that involve relatively short chains.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalMolecular Simulation
DOIs
Publication statusAccepted/In press - 2017 Jun 11

Fingerprint

Polymer Melts
Polymer melts
Scaling laws
Scaling Laws
Molecular Dynamics
scaling laws
Molecular dynamics
Resolve
molecular dynamics
polymers
Chain length
Model
Prediction
Equations of motion
Dynamic Properties
Polymers
predictions
dynamic characteristics
Molecular Dynamics Simulation
Discrepancy

Keywords

  • bead-spring model
  • Molecular dynamics simulations
  • polymer melts
  • scaling law

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Chemical Engineering(all)
  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Critical test of bead–spring model to resolve the scaling laws of polymer melts : a molecular dynamics study. / Takahashi, Kazuaki Z.; Yamato, Nobuyoshi; Yasuoka, Kenji; Masubuchi, Yuichi.

In: Molecular Simulation, 11.06.2017, p. 1-6.

Research output: Contribution to journalArticle

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