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Dynamics of a polyelectrolyte in simple shear flow.

Kandiledath Jayasree1, Raj Kumar Manna1, Debapriya Banerjee1

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Polyelectrolyte behavior in shear flow depends on counterion condensation. Lower electrostatic coupling leads to periodic tumbling, while higher coupling shows globular states or non-periodic tumbling with fluctuations.

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Area of Science:

  • Polymer physics
  • Computational biophysics
  • Soft matter

Background:

  • Polyelectrolytes (PEs) exhibit complex behavior under flow.
  • Counterion condensation significantly influences PE dynamics.

Purpose of the Study:

  • Investigate the effect of counterion condensation on polyelectrolyte dynamics under shear flow.
  • Explore the role of electrostatic coupling and hydrodynamic interactions.

Main Methods:

  • Brownian dynamics (BD) and Dissipative Particle Dynamics (DPD) simulations.
  • Utilized a bead-spring model with explicit counterions.
  • Analyzed power spectrum of projected length (Rs(t)) and tumbling dynamics.

Main Results:

  • Power spectrum of Rs(t) shows high-frequency power-law decay.
  • Low electrostatic coupling (A~2) results in periodic tumbling with folding/stretching.
  • High electrostatic coupling (A~15) leads to globular states or non-periodic tumbling with fluctuations.
  • Hydrodynamic interactions affect tumbling frequency and time.

Conclusions:

  • Counterion condensation dictates polyelectrolyte configurational dynamics in shear flow.
  • Distinct tumbling behaviors observed at low vs. high electrostatic coupling.
  • Hydrodynamic interactions modulate flow-induced polymer conformations.