Dynamical simulations of coarse grain polymeric systems: Rouse and entangled dynamics

Abelardo Ramírez-Hernández, François A. Detcheverry, Brandon L. Peters, Verónica C. Chappa, Kenneth S Schweizer, Marcus Müller, Juan J. De Pablo

Research output: Contribution to journalArticlepeer-review

Abstract

A particle-based, theoretically informed coarse-grained model for multicomponent polymeric systems is proposed to explore the dynamics of entangled polymeric melts. Entanglements are treated at the two-molecule level, through slip-springs that couple the dynamics of neighboring pairs of chains. Their inclusion in the model changes its behavior from Rouse to entangled, with scaling laws for the mean-square displacement and shear viscosity consistent with those observed in tube theories and in experiments.

Original languageEnglish (US)
Pages (from-to)6287-6299
Number of pages13
JournalMacromolecules
Volume46
Issue number15
DOIs
StatePublished - Aug 13 2013

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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