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Slip-Spring and Kink Dynamics Models for Fast Extensional Flow of Entangled Polymeric Fluids.

Soroush Moghadam1, Indranil Saha Dalal2, Ronald G Larson3

  • 1Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109, USA. soroushm@umich.edu.

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|April 10, 2019
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Summary
This summary is machine-generated.

This study introduces a hybrid slip-spring and entangled kink dynamics (EKD) model for simulating polymer extension in fast flows. The new model accurately captures polymer behavior, overcoming limitations of previous methods for high molecular weight polymers.

Keywords:
coil-stretch transitionextensional flowskink dynamicspolymer rheologyslip-link simulations

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Area of Science:

  • Polymer Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Entangled polymers exhibit complex dynamics under strong extensional flows.
  • Conventional simulation techniques struggle with high molecular weight polymers in fast flows due to computational cost.

Purpose of the Study:

  • To develop a computationally efficient hybrid model combining slip-spring and entangled kink dynamics (EKD) for simulating long, entangled polymers.
  • To accurately capture the behavior of high molecular weight polymers (Mw > 1 Mkg/mol) under strong uniaxial extensional flows (Rouse Weissenberg number WiR ≫ 1).

Main Methods:

  • A hybrid model integrating slip-spring dynamics for initial chain folding and EKD for subsequent extension.
  • Modification of the slip-spring model to prevent unrealistic central chain tension by incorporating non-affine motion or a tension limit.
  • Investigation of constraint release and entanglement regeneration effects.

Main Results:

  • The hybrid model accurately simulates polymer extension by combining slip-spring and EKD dynamics.
  • Pairing slip links or imposing a tension limit in the slip-spring model alleviates unrealistic central chain tension.
  • Constraint release and entanglement regeneration have minimal impact on chain statistics before kink formation.

Conclusions:

  • The developed hybrid model offers a fast and simple simulation method for high molecular weight polymers in fast flows.
  • This approach overcomes the computational limitations of traditional methods for simulating polymer extension in such conditions.