Molecular dynamics simulations for resolving scaling laws of polyethylene melts

Kazuaki Z. Takahashi, Ryuto Nishimura, Kenji Yasuoka, Yuichi Masubuchi

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Long-timescale molecular dynamics simulations were performed to estimate the actual physical nature of a united-atom model of polyethylene (PE). Several scaling laws for representative polymer properties are compared to theoretical predictions. Internal structure results indicate a clear departure from theoretical predictions that assume ideal chain statics. Chain motion deviates from predictions that assume ideal motion of short chains. With regard to linear viscoelasticity, the presence or absence of entanglements strongly affects the duration of the theoretical behavior. Overall, the results indicate that Gaussian statics and dynamics are not necessarily established for real atomistic models of PE. Moreover, the actual physical nature should be carefully considered when using atomistic models for applications that expect typical polymer behaviors.

Original languageEnglish
Article number24
JournalPolymers
Volume9
Issue number1
DOIs
Publication statusPublished - 2017

Keywords

  • Molecular dynamics simulations
  • Polymer melts
  • Scaling law

ASJC Scopus subject areas

  • Chemistry(all)
  • Polymers and Plastics

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